Registration Dossier

skin irritation:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for 2-phenylethyl pentanoate . It was estimated that 2-phenylethyl pentanoate was not irritating to skin of rabbits.

Eye irritation:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for 2-phenylethyl pentanoate. It was estimated that 2-phenylethyl pentanoatewas not irritating to eye of rabbits.

Reference

Endpoint:

skin irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is predicted using OECD QSAR toolbox version 3.4 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction was done by using OECD QSAR toolbox v3.4

GLP compliance:

not specified

Specific details on test material used for the study:

Name of the test material: 2-phenylethyl pentanoate
- IUPAC name: 2-phenylethyl pentanoate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Smiles notation: O=C(OCCc1ccccc1)CCCC
- InChl: 1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
- Substance type: Organic

Species:

rabbit

Strain:

not specified

Details on test animals or test system and environmental conditions:

No data available

Type of coverage:

occlusive

Preparation of test site:

not specified

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

No data available

Observation period:

No data available

Number of animals:

No data available

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

48 h

Reversibility:

not specified

Remarks on result:

no indication of irritation

Irritant / corrosive response data:

No skin irritation reaction were observed.

Estimation method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" ) and ("e" and ( not "f") ) ) and (("g" or "h" or "i" or "j" ) and ("k" and ( not "l") ) ) and (("m" or "n" or "o" or "p" ) and ("q" and ( not "r") ) ) and (("s" or "t" or "u" or "v" ) and ("w" and ( not "x") ) ) ) and "y" ) and ("z" and ( not "aa") ) ) and ("ab" and "ac" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acridine OR Acrylamide OR Acrylate OR Acyl halide OR Acylal OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide OR Alkyne OR Alkynyl halide OR Allene OR Allyl OR Alpha amino acid OR Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR Aminoaniline, para OR Aminotetrazole OR Ammonium salt OR Aniline OR Anthracene OR Anthracenone/ Antracendione OR Aralkyl hydroperoxyde OR Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsenic, organo OR Arsonic acid OR Aryl halide OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodioxole OR Benzofurane OR Benzomorpholine OR Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzotriazinone OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazine OR Benzoxazole/ Benzisoxazole OR Benzoxazolone OR Benzthiazolinone/ Benzoisothiazolinone OR Benzyl OR Bicycloheptane OR Biphenyl OR Bis(alkylthio)alkan/benzen OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbohydrate/ Monosaccharide OR Carboline OR Carbonate OR Carboxylic acid OR Chromene OR Cinnoline OR Conjugated system OR Coumaran OR Cyanamide OR Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR Dibenzazepine OR Dihydro triazinedione OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR Dihydrofurobenzofuran OR Dihydroindolone OR Dihydropurinedione OR Dihydropyran OR Dihydropyridone OR Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Disiloxane OR Disulfide OR Dithiocarboxylic acid ester OR Dithiol OR Endoperoxide OR Enol OR Epoxide OR Ether OR Ether, cyclic OR Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused ring triazol pyrimidine OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Hexahydrodiazepine OR Hydantoin OR Hydrazide OR Hydrazine OR Hydrazo OR Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR Imidazolidine OR Imidazoline OR Imidazopyridine OR Imide OR Imido esters OR Imidothioesters OR Iminolactams OR Indandione OR Indazole OR Inden OR Indoldione OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isopropyl OR Isothiocyanate OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR Maleate/ Fumarate OR Maleimide OR Malononitrile OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR Naphthoquinone OR Naphthyridinone OR N-Haloamine OR N-Hydroxylamine derivatives OR Nitrate ester OR Nitrile OR Nitro aliphatic OR Nitro aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR Organic amide and thioamide OR Oxadiazole OR Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Phenanthrene OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR Phosphinic acid OR Phosphite ester OR Phosphonate ester OR Phosphonic acid OR Phosphonic/ Phosphinic acid (thio)amide OR Phosphonium, salt OR Phosphor (di)(three)amide OR Phosphor (mono)(thio)amide OR Phosphoryl halide OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR Pyrazolidine OR Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR Pyridine/ Pyridinium ion OR Pyridoindole OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR Pyrimidinedione/amino OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR Pyrroline OR Pyrrolizidine OR Pyrrolopyridine OR Quinazoline OR Quinazolinone OR Quinoid compounds OR Quinoline/ Isoquinoline OR Quinolizine OR Quinolone/ Quinolinedione/ Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Selenocarboxilic acid OR Selenoether OR Selenol OR Semicarbazide OR Silane OR Stannoxane OR Steroids OR Succinimide/ Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic acid OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Surfactants - Anionic OR Surfactants - Cationic OR Terpenes OR tert-Butyl OR Tetrahydrofurobenzofuran OR Tetrahydrooxazine OR Tetrahydrophthalimide OR Tetrahydropyran OR Tetrahydropyridoindol OR Tetrahydropyrrolizine OR Tetrahydroquinoline/ Tetrahydroisoquinoline OR Tetrahydrothiadiazine, thione OR Tetrahydrotriazinone/Dioxohexahydrotriazine OR Tetralin OR Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazoline OR Thienopyridine OR Thioacetal OR Thioacrylate OR Thioalcohol OR Thioamide OR Thiocarbamate OR Thiocarbonate OR Thiocarboxamide OR Thiocarboxylic acid OR Thiocarboxylic acid ester OR Thiochroman OR Thiocyanate OR Thioketal OR Thiolactams OR Thiolactone OR Thionoacrylates OR Thiophene OR Thiophenol OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR Thiosemicarbazide OR Thiotetrazole OR Thiourea derivatives OR Thioxantheneone OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazineone OR Triazinetrione OR Triazole OR Tricyclodecane OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives OR Urea derivatives OR Xanthate OR Xanthene by Organic Functional groups

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid ester by Organic Functional groups (nested)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acridine OR Acrylamide OR Acrylate OR Acyl halide OR Acylal OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide OR Alkyne OR Alkynyl halide OR Allene OR Allyl OR Alpha amino acid OR Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR Aminoaniline, para OR Aminotetrazole OR Ammonium salt OR Aniline OR Anthracene OR Anthracenone/ Antracendione OR Aralkyl hydroperoxyde OR Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsonic acid OR Aryl halide OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodioxole OR Benzofurane OR Benzomorpholine OR Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzotriazinone OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazine OR Benzoxazole/ Benzisoxazole OR Benzoxazolone OR Benzthiazolinone/ Benzoisothiazolinone OR Benzyl OR Bicycloheptane OR Biphenyl OR Bis(alkylthio)alkan/benzen OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbohydrate/ Monosaccharide OR Carboline OR Carbonate OR Carboxylic acid OR Chromene OR Cinnoline OR Conjugated system OR Coumaran OR Cyanamide OR Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR Dibenzazepine OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR Dihydrofurobenzofuran OR Dihydropurinedione OR Dihydropyran OR Dihydropyridone OR Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Disiloxane OR Disulfide OR Dithiocarboxylic acid ester OR Dithiol OR Enol OR Epoxide OR Ether OR Ether, cyclic OR Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused ring triazol pyrimidine OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Hexahydrodiazepine OR Hydantoin OR Hydrazide OR Hydrazine OR Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR Imidazolidine OR Imidazoline OR Imidazopyridine OR Imide OR Imido esters OR Imidothioesters OR Iminolactams OR Indandione OR Indazole OR Inden OR Indoldione OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isopropyl OR Isothiocyanate OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR Maleate/ Fumarate OR Maleimide OR Malononitrile OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR Naphthoquinone OR Naphthyridinone OR N-Haloamine OR N-Hydroxylamine derivatives OR Nitrate ester OR Nitrile OR Nitro aliphatic OR Nitro aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR Organic amide and thioamide OR Overlapping groups OR Oxadiazole OR Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Phenanthrene OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR Phosphinic acid OR Phosphite ester OR Phosphonate ester OR Phosphonic acid OR Phosphonic/ Phosphinic acid (thio)amide OR Phosphonium, salt OR Phosphor (di)(three)amide OR Phosphor (mono)(thio)amide OR Phosphoryl halide OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR Pyridine/ Pyridinium ion OR Pyridoindole OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR Pyrimidinedione/amino OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR Pyrroline OR Pyrrolizidine OR Pyrrolopyridine OR Quinazoline OR Quinazolinone OR Quinoid compounds OR Quinoline/ Isoquinoline OR Quinolizine OR Quinolone/ Quinolinedione/ Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Selenocarboxilic acid OR Selenoether OR Semicarbazide OR Silane OR Stannoxane OR Steroids OR Succinimide/ Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic acid OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Surfactants - Anionic OR Surfactants - Cationic OR Terpenes OR tert-Butyl OR Tetrahydrofurobenzofuran OR Tetrahydrophthalimide OR Tetrahydropyran OR Tetrahydropyridoindol OR Tetrahydropyrrolizine OR Tetrahydroquinoline/ Tetrahydroisoquinoline OR Tetrahydrothiadiazine, thione OR Tetralin OR Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazoline OR Thienopyridine OR Thioacetal OR Thioacrylate OR Thioalcohol OR Thiocarbamate OR Thiocarbonate OR Thiocarboxamide OR Thiocarboxylic acid OR Thiocarboxylic acid ester OR Thiochroman OR Thiocyanate OR Thioketal OR Thiolactams OR Thiolactone OR Thionoacrylates OR Thiophene OR Thiophenol OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR Thiosemicarbazide OR Thiotetrazole OR Thiourea derivatives OR Thioxantheneone OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazineone OR Triazinetrione OR Triazole OR Tricyclodecane OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives OR Urea derivatives OR Xanthate OR Xanthene by Organic Functional groups (nested)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as (1-alkoxy-2-aminocarbonyl) alkylcarboxylate OR >NC(S(=O))C-{O, N, CO} OR >NC(S)C-{O,N,CO} OR 1,1-Diaminoalkene derivative [C=C(N)N] OR 1,2,3-Triazole OR 1,2,5-Oxadiazole N-oxide ring OR 1,2,5-Oxadiazole N-oxide, carbonyl subst. OR 1,2,5-Oxadiazole ring OR 1,2-Oxaza compounds [N-C-O-] OR 1,3,4-Oxadiazole ring OR 1,3,4-Thiadiazole ring, non fused OR 1,3-Diamino ketone [NCC(=O)CN] OR 1,3-Diamino-N-alkenyl ketone [NCC(=O)CN] OR 1-Alkyl-(1-imino-1-sulfinylalkyl) sulfide [CSC(=N-)S(=O)-] OR 1-Sulfinyl-1-thioalkene derivative [C=C(S)S(=O)] OR 2,2-bis-(alkoxy)-1-alkanol [COC(C(OH))OC] OR 2,3,3-Trialkoxy alcohol derivative [HOCC(-O-)C(-O-)(-O-)] OR 2-Alkoxy-2-propenoic acid deriv. [C=C(COOH)-O-C] OR 2-Alkylcarbonyl-1,3-diketone deriv. [CC(=O)C(C(=O)C)C(=O)C] OR 2-Alkylthio acetamide derivative OR 2-Amino-2-thio- subst. alcohol derivative [SC(N)COH] OR 2-Amino-3-hydroxy acylamide deriv. [HOCC(N)C(=O)N] OR 2-Aminoalkyl acetamide [NCOCN<] OR 2-Carbamoyl aryl acetate [-CO-NH-CCO-O-] OR 2-Carbonylamino acetate derivative [OC(=O)CNC(=O)] OR 2-Carbonyloxy acetamide deriv. [C(=O)OCC(=O)N-] OR 2-Cyano carbonyl compound [C(C#N)CO] OR 2-Hydroxyacetamide derivative [NC(=O)CH2-OH] OR 2-Oxyalkyl-1,2-ethanediol deriv. [HOCH2CH(OH)CO] OR 2-Sulfinylalkyl-monothiophosphate [P(=O)SCS(=O)] OR 2-thio-1,3-alkanediol deriv. [HOCC(S)COH] OR 3-Amino-2-hydroxycarboxylate deriv. [NCC(OH)C(O)(O)] OR Acetylenic Carbon [#C] OR Acetylenic Carbon, acetylenic attach [#C] OR Acid, aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Acyclic carbonyl, two aromatic attach OR Alcohol - Amino acid OR Alcohol, olefinic attach [-OH] OR Alcohol-acid Carbon [HO-C-COOH] OR Aldehyde, aliphatic attach [-CHO] OR Aldehyde, aliphatic attach [-N-CHO] OR Aldehyde, aromatic attach [-CHO] OR Aldehyde, aromatic attach [-N-CHO] OR Aldehyde, olefinic attach [-N-CHO] OR Aldehyde, sulfur attach [CHO-S-] OR Aliphatic 1,2,3-triol [-C(COH)(COH)C-OH] OR Aliphatic Carbon [C] OR Aliphatic Carbon, two phenyl attach [-C-] OR Aliphatic Carbon, two phenyl attach [-CH2-] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aliphatic Oxygen, not {v+2} OR Aliphatic Oxygen, two aromatic attach [-O-] OR Aliphatic Suflur, one aromatic attach [-S-] OR Aliphatic Sulfur, two aromatic attach OR Aliphatic Sulfur, two nitrogen attach [-S-] OR Aliphatic susbstutient in 1,2,5-Oxadiazole OR Aliphatic-C=N-Aliphatic OR Alkenyl sufide [-S=C] OR Alkyl sulfinylalkyl sulfide [CSCS(=O)] OR Alpha Amino acid OR Alpha,beta-unsaturated carbonyl compound [C=C(N)C(=O)] OR Alpha-carbonyl azo compound [N=NC(=O)] OR Alpha-cyano beta-carbonyl comp.[=C-(C#N)-CO-] OR Alpha-cyano-alpha,beta-unsat. carboxylates OR Alpha-dicarbonyl compound [-C(=O)-] OR Alpha-diether [C-O-C-O-C] OR Alpha-diketone, aliphatic attach [-CO-CO-] OR Alpha-diketone, aromatic attach [-CO-CO-] OR Alpha-diketone, olefinic attach [-CO-CO-] OR Alpha-dithioether [C-S-C-S-C] OR Alpha-hydrazino-alpha,beta-unsat. carbonyl comp. [-C=C(NN)C(=O)] OR Alpha-oxoamide [C(C(=O))C(=O)N] OR Alpha-substituted dicarboxylic acid imide [CC(=O)NC(=O)C(=O)] OR Alpha-sulfinyl carboxylate [C(=O)OCS(=O)-] OR Amide, aliphatic attach [-C(=O)N] OR Amide, aromatic attach [-C(=O)N] OR Amidine, aromatic attach [C(-NH)N] OR Amino acid, non-alpha carbon type OR Amino acid, olefine non-alpha type OR Amino alcohol [-OC(N)COH] OR Amino alocohol [-OC(OH)CN-] OR Amino diol derivative [OCC(N)CO] OR Amino Triazine/Pyrazine/Pyrimidine OR Amino urea OR Amino, aliphatic attach [-N<] OR Amino, aliphatic attach [-NH-] OR Amino, aliphatic attach [-NH2] OR Amino-1,1,3-oxadiaza cycloaliphatics OR Amino-carbonyl compound [NCC(=O)-C] OR Amino-ethylcyano [-N-CH-C#N] OR Aromatic carbothionic acid amide [-C(=S)N] OR Aromatic N-CC(=S)N OR Aromatic Nitrogen OR Aromatic Nitrogen, [N{v+5}] OR Aromatic Nitrogen, five-member ring OR Aromatic Oxygen OR Aromatic Sulfur OR Aromatic-N-C-Aromatic OR Arsenic [As] OR Aryl thionamide, two aromatic attach [-C(=S)N-] OR Aryloxyalkyl carboxylate [ar-OC-O-C(=O)-] OR Aryloxyalkyl dicarboxylic acid amide [C(=O)OCC(=O)NC(=O)-] OR Azide [N=N#N], OR Azo [-N=N-] OR Azomethine, aliphatic attach [-N=C] OR Benzene to CCN OR Beta-cyanamide [C(C#N)C(=O)N] OR Beta-dicarbonyl compound [C-CO-C-CO-C] OR Beta-hydroxy-carbonyl compound [CC(=O)C-OH] OR Beta-oxo- alkylaryl sulfone [C(=O)CSO2-] OR Beta-oxyalkyl ester [-OCC(-O-)C(=O)] OR Beta-phosphoryl carbonyl comppound [P(=O)CC(=O)] OR Beta-sulfinylcarbonyl compound [C(=O)CS(=O)-] OR Beta-sulfonylcarbonyl compound [C(=O)CSO2-] OR Biguanide, aliphatic attach OR Bis-Tin ether [Sn-O-Sn] OR Boron [B] OR Bromine, aliphatic attach [-Br] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Calcium [Ca] OR Carbamate [-OC(=O)N] OR Carbamate, di-N-aliphatic substitution OR Carbonate cyclic [-OC(=O)O-] OR Carbonate, aliphatic attach [-OC(=O)O-] OR Carbonate, aromatic attach [-OC(=O)O-] OR Carbonyl oxime ester [>C=N-O-CO-] OR Carbonyl oxime ester [CH=N-O-CO-] OR Carbonyl sust. on 1,2,5-Oxadiazole OR Carbonyl, non-cyclic, two aromatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Carbonyl, selenium attach [-C(=O)-SeH] OR Carbonyloxime derivative [C(=O)C=NO-] OR Carbothionate, aliphatic attach [-C(=S)-O] OR Carbothionate, aromatic attach [-C(=S)-O] OR Carbothionate, cyclic [-C(=S)-O] OR Carbothionic acid amide, aliphatic attach OR Chlorine, aliphatic attach [-Cl] OR Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR -CO-N-CO five member ring (not pyrroledione) OR Cyano, aliphatic attach [-C#N] OR Cyano, aromatic attach [-C#N] OR Cyano, -C=N attach [C#N-C=N] OR Cyano, nitrogen attach [-C#N] OR Cyano, phosphorus attach [-C#N] OR Cyano, selenium attach [-C#N] OR Cyano, suflur attach [-C#N] OR Cyclic dithiocarbamate [-NC(=S)S-] OR Cyclic ester OR Cyclic ester [-C(=O)O-C{-N or O}] OR Cyclic esters, olefinic type OR Cyclic Ketoxime, aliphatic attach [>C=N-OH] OR Diarylketone OR Diazonium [N#N or =N{+}=N{-}] OR Dihydroxy-aceton derivative [HOCC(=O)CO-] OR Dihydroxycarbonyl compound [C(OH)(OH)C(=O)-] OR Dihydroxycarbonyl compound [HO-CC(OH)C(=O)-] OR Dihydroxymethyl amine [-NC(C-OH)C-OH] OR Diketone, olefinic carbon OR Disulfide [-SS-] OR Dithiocarbamate, linear [NC(=S)S] OR Dithioester [-SC(=O)S-] OR Dithioester, cyclic [-NC(=O)S-] OR Diureide [C(=ONC(=O)NC(=O)] OR Ester, aromatic attach [-C(=O)O] OR Ethane-diamide [-N-CO-CO-N-] OR Ether-alcohols [-OC(COH)CO-] OR Ether-diol [OC(OH)COH] OR Fluorine, aliphatic attach [-F] OR Fluorine, aromatic attach [-F] OR Fluorine, olefinic attach [-F] OR Fused Aliphatic ring unit OR Geminal bis-phosphoryl derivative [O=P-C-P=O] OR Geminally subst. aminothio alpha,beta-unsat. carbonyl comp. OR Geminal-N-thioalkyl alkanol [CN=CNC] OR Glycerols [HOCHC(OH)CHOH] OR Gold [Au] OR Gold, phosphorus attach [Au] OR Guanidine derivatives [NC(NH2)=N-aliphatic ring] OR Haloalkyl sufinyl compound [SO-C-halogen] OR Halogen, nitrogen attach OR Halogen, sulfinyl attach OR HOC=C(OH)C(=O)O, cyclic OR Hydrazine [>N-N<] OR Hydrazo compound [-NH-NH-] OR Hydroxy, aliphatic attach [-OH] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, nitrogen attach [-OH] OR Hydroxy, oxygen attach [-OH] OR Hydroxy, phosphorus attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Hydroxyalkyl ether [HOCHC(O)CHOH] OR Imine, diaromatic attach [>C=N-C] OR Imine, linear [-CH=NC-] OR Iminoxy [alipahtic-C=N-O-aliphatic C] OR Iminoxy [aliphatic-CH=N-O-alipahtic C] OR Iminoxy [NC=NO-aliphatic C] OR Iodide, aliphatic attach [-I] OR Iodide, aromatic attach [-I] OR Isocyanate, aliphatic attach [-N=C=O] OR Isocyanate, aromatic attach [-N=C=O] OR Isothioacyanate, aromatic attach [-N=C=S] OR Isothiocyanate, aliphatic attach [-N=C=S] OR Ketone in a ring, olefinic aromatic attach OR Ketoxime [>C=N-OH] OR Linear polyamide [-C(=O)NCC(=O)N-] OR Magnesium [Mg] OR Methyl/Ethylamine to aromatic (N{ar} ring) OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Monohalo acetamide OR Multi alcohol OR N-(beta-oxyalkyl) hydroxylamine derivative [-OCC(-N-)-O] OR N=NN-CO-aromatic structure OR N-Alkyl arenoyl hydrazide [C{ar}C(=O)N(C{sp3})N] OR N-alpha-hydroxyalkyl carbamate [OC(=O)NC-OH] OR N-Aminoalkyl thioacylamide or S-aminoalkyl dithioacetamide OR N-aminomethylene subst. aromatic amine [>NC=N-ar] OR N-aryl arene amide[C{ar}NC(=O)C{ar}] OR N-carbonyl amide [C(=O)NC(=NH)C] OR N-carbonyl-alpha,beta-unsat. thioacyl amide [C(=O)NC(=S)-] OR N-carbonyl-N-oxycarbonyl urea deriv. OR N-carbonylthiourea [NC(=S)NC(=O)] OR Nitrate, aliphatic attach [-ONO2] OR Nitrilodiacetyl acid derivative [HOOC-C-N-C-COOH] OR Nitro carbonyl compound [C-(NO2)-CO] OR Nitro, aliphatic attach [-NO2] OR Nitro, aromatic attach [-NO2] OR Nitro, nitrogen attach [-NO2] OR Nitrogen {v+5}, nitrogen attach OR Nitrogen oxide, aromatic nitrogen [n=O] OR Nitrogen oxide, aromatic nitrogen [n=O] non fused OR Nitrogen, hydrogen attach {v+5} OR Nitrogen, phosphorus attach [-N-P] OR Nitrogen, single bonds [N{v+5}] OR Nitrogen, two or tree olefinic attach [>N-] OR Nitrone, aromatic attach [-N(=O)=C] OR Nitroso (urea/carbamate type) OR Nitroso [-N=O] OR N-Nitroso-C-{S,O,CO-} OR No functional group found OR N-oxoalkyl-2-aminocarboxylic acid [CC(=O)NCCOOH] OR N-oxoalkyl-2-thioalkyl-2-aminocarboxylic acid OR N-Substituted 1,2,3-Triazole OR Olefinic carbon [=CH2] OR Ortho substituted N-phenyl CO-N-CO OR Ortho-alkoxy/thio, to one aromatic N OR Ortho-amino N-subt. estrer OR Ortho-amino pyridine OR Ortho-hydroxy to misc. -CO- OR Ortho-substitutes on N=C<, aromatic OR Oxazole ring (non fused) OR Oxime, aliphatic attach [-CH=N-OH] OR Oxime, aromatic attach [-CH=N-OH] OR Oxycarbonyl compound [CCCOC-O-] OR Oxycarbonyl compound [-OCCOC-O] OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] OR Oxygen, aliphatic attach [-O-] OR Oxygen, nitrogen attach [-O-] OR Oxygen, one aromatic attach [-O-] OR Oxygen, oxygen attach [-O-] OR Oxygen, two olefinic attach [-O-] OR Oxygen, two phosphorus attach [P-O-P] OR Oxygen, two silicon attach, linear [-O-] OR Oxygen-subtution at N on [-CO-N-CO-] OR Phosphine oxide [O=P] OR Phosphine Type [>P-] OR Phosphite, aliphatic attach [-O-P] OR Phosphite, aromatic attach [-O-P] OR Phosphorus, halogen attach [P] OR Phosphorus, single bonds [P] OR Platinum [Pt] OR Poly alcohol Carbon [HO-C-OH] OR Polyfluoroalkyl thio or alcohol/ether OR Polyhalo acetamide OR Polyhalogenated Sulfoxide [SO-C] OR Pyridine Ester, 2-position OR Pyridine, non fused rings OR Pyrrole-2,5-dione OR S(=O)N{-S(=O); P(=O)} OR S-(1-aminoalkylidine) derivative [>S=C-N-] OR S-aminoalkylthiocarboxylate [C(S)(N)C(=O)] OR Selenium, aliphatic attach [-Se-] OR Semicarbazone [C=NN-CO-N-] OR Silicon, aliphatic attach [-Si-] OR Silicon, aromatic or oxygen attach [-Si-] OR S-iminothiocarboxylate [S(C=O)(C=N)] OR Substituted Carbon on [-SO-N=C-N-] OR Suflur {v+4} or {v+6} OR Sulfamide [-NS(=O)N-] OR Sulfamide, [-N-SO2-N-] OR Sulfamide, aliphatic attach [-SO2-N] OR Sulfamide, aromatic attach [-SO2-N] OR Sulfate, cyclic [-O-SO2-O-] OR Sulfate, linear [-O-SO2-O-] OR Sulfinic acid [-S(=O)OH] OR Sulfinylmethyl arylketone [ar-CO-CS(=O)-] OR Sulfite, cyclic [-OS(=O)O-] OR Sulfite, linear [-OS(=O)O-] OR Sulfonate, aromatic attach [-SO2-O] OR Sulfone, aliphatic attach [-SO2-] OR Sulfone, aromatic attach [-SO2] OR Sulfone, nitrogen and oxygen attach [-O-SO2-N] OR Sulfone, two aromatic attach [-SO2-] OR Sulfonic [SO2(-OH)-O] OR Sulfonyl amide, aliphatic attach [-S(=O)N-] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR Sulfoxide, aliphatic attach [-S(=O)-] OR Sulfoxide, aromatic attach [-S(=O)-] OR Sulfoxide, nitrogen and oxygen attach [-S(=O)-] OR Sulfoxide, two aromatic attach [-S(=O)-] OR Sulful halide [-S-] OR Sulfur, aliphatic attach [-S-] OR Sulfur, nitrogen attach [-S-] OR Sulfur, phosphorus attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring OR Tertiary Carbon OR Tetrahydrazo-1,3-diazine deriv. [SCC(-N-)COH] OR Thioaldehyde type [S=CH] OR Thioamide, aromatic attach [-C(=S)N] OR Thiocarbamate [-OC(=S)N-] OR Thiocarbamate [-S-C(=O)-N-] OR Thiocarbonate [-OC(=S)O-] OR Thiocarbonate [-SC(=O)O-] OR Thiocarbonyl, aliphatic attach [-C(=S)-] OR Thiocarbonyl, aromatic attach [-C(=S)-] OR Thiocarbonyl, olefinic attach [-C(=S)-] OR Thioester, aliphatic attach [-C(=O)-S] OR Thioester, aliphatic attach [-C(=S)S] OR Thioester, aromatic attach [-C(=O)-S] OR Thioester, aromatic attach [-C(=S)S] OR Thioester, olefinic attach [-C(=O)-S] OR Thiol, aliphatic attach [-SH] OR Thiol, aromatic attach [-SH] OR Thio-phosphorus [S=P] OR Thiourea [-NC(=S)N-] OR Thioureido-pyrmidine [-N-CO-NS] OR Tiadiazine type [-SO-N=C-N-] OR Tin [Sn] OR Tin, halogen or OH attach [Sn] OR Tin, oxigen attach [Sn] OR Triazene [-N=N-N-] OR Unsaturated gama-dicarbonyl comp. [-C(=O)C=CC(=O)-] OR Urea [-OC(=O)N-] OR Ureide [NC(=O)NC(=O)] OR Zinc [Zn] OR Zinc, suflur attach [Zn] by Organic functional groups (US EPA)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR 1,2-diphenol OR Acetal OR Acyl chloride OR Acyl halide OR Alcohol OR Aldehyde OR Alkene OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkyl iodide OR Alkylarylether OR Alkylthiol OR Alkyne OR Alpha-aminoacid OR Alpha-hydroxyacid OR Aminal OR Amine OR Anion OR Aryl bromide OR Aryl chloride OR Aryl fluoride OR Aryl halide OR Aryl iodide OR Arylthiol OR Azide OR Azo compound OR Boronic acid OR Boronic acid derivative OR Carbamic acid derivative OR Carbamic acid ester (uretane) OR Carbonic acid diester OR Carbonic acid ester halide OR Carbonyl compound OR Carbonyl hydrate OR Carboxylic acid OR Carboxylic acid amide OR Carboxylic acid amidine OR Carboxylic acid anhydride OR Carboxylic acid azide OR Carboxylic acid hydrazine OR Carboxylic acid imide OR Carboxylic acid orthoester OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Carboxylic acid subst. imide OR Carboxylic acid tert. amide OR Carboxylic acid unsubst. imide OR Cation OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Disulfide OR Enamine OR Enol OR Enolether OR Ether OR Halogen derivative OR Hemiacetal OR Hemiaminal OR Heterocyclic compound OR Hydrazine derivative OR Hydrazone OR Hydroperoxide OR Hydroxamic acid OR Hydroxy compound OR Hydroxylamine OR Imido ester OR Imidothioester OR Imine OR Isocyanate OR Isothiocyanate OR Ketone OR Lactam OR Lactone OR Nitrate OR Nitrile OR Nitro compound OR Nitroso compound OR No functional group found OR N-oxide OR Organometallic compound OR Orthocarboxylic acid derivative OR Oxime OR Oxime ether OR Oxohetarene OR Peroxide OR Phenol OR Phosphinoxide OR Phosphonic acid OR Phosphonic acid derivative OR Phosphonic acid ester OR Phosphoric acid OR Phosphoric acid amide OR Phosphoric acid derivative OR Phosphoric acid ester OR Phosphoric acid halide OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Secondary mixed amine (aryl, alkyl) OR Semicarbazone OR Sufoxide OR Sulfenic acid derivative OR Sulfinic acid OR Sulfinic acid derivative OR Sulfonamide OR Sulfone OR Sulfonic acid OR Sulfonic acid derivative OR Sulfonic acid ester OR Sulfonyl halide OR Sulfuric acid OR Sulfuric acid derivative OR Sulfuric acid diester OR Sulfuric acid monoester OR Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary amine OR Tertiary mixed amine OR Thioacetal OR Thiocarbamic acid derivative OR Thiocarbamic acid ester OR Thiocarbonic acid derivative OR Thiocarbonic acid diester OR Thiocarboxylic acid amide OR Thiocarboxylic acid derivative OR Thiocarboxylic acid ester OR Thiocyanate OR Thioether OR Thiol OR Thiolactone OR Thiophosphoric acid amide OR Thiophosphoric acid derivative OR Thiophosphoric acid ester OR Urea by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Esters including acrylic and methacrylic esters by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.08

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.28

Interpretation of results:

not irritating

Conclusions:

2-phenylethyl pentanoate is considered to be not skin irritant.

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for 2-phenylethyl pentanoate . It was estimated that 2-phenylethyl pentanoate was not irritating to skin of rabbits.

Endpoint conclusion:

no adverse effect observed (not irritating)

Reference

Endpoint:

eye irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is predicted using OECD QSAR toolbox version 3.4 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: eatimated data

Principles of method if other than guideline:

Prediction was done by using OECD QSAR toolbox v3.4

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of the test material: 2-phenylethyl pentanoate
- IUPAC name: 2-phenylethyl pentanoate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Smiles notation: O=C(OCCc1ccccc1)CCCC
- InChl: 1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
- Substance type: Organic

Species:

rabbit

Strain:

not specified

Details on test animals or tissues and environmental conditions:

No data available

Vehicle:

unchanged (no vehicle)

Controls:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

No data

Observation period (in vivo):

48h

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

48 h

Reversibility:

not specified

Remarks on result:

no indication of irritation

Irritant / corrosive response data:

No ocular reaction were observed

Estimation method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" ) and ("e" and ( not "f") ) ) and (("g" or "h" or "i" or "j" ) and ("k" and ( not "l") ) ) and (("m" or "n" or "o" or "p" ) and ("q" and ( not "r") ) ) and (("s" or "t" or "u" or "v" ) and ("w" and ( not "x") ) ) ) and ("y" and ( not "z") ) ) and "aa" ) and ("ab" and "ac" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acridine OR Acrylamide OR Acrylate OR Acyl halide OR Acylal OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide OR Alkyne OR Alkynyl halide OR Allene OR Allyl OR Alpha amino acid OR Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR Aminoaniline, para OR Aminotetrazole OR Ammonium salt OR Aniline OR Anthracene OR Anthracenone/ Antracendione OR Aralkyl hydroperoxyde OR Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsenic, organo OR Arsonic acid OR Aryl halide OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodioxole OR Benzofurane OR Benzomorpholine OR Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzotriazinone OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazine OR Benzoxazole/ Benzisoxazole OR Benzoxazolone OR Benzthiazolinone/ Benzoisothiazolinone OR Benzyl OR Bicycloheptane OR Biphenyl OR Bis(alkylthio)alkan/benzen OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbohydrate/ Monosaccharide OR Carboline OR Carbonate OR Carboxylic acid OR Chromene OR Cinnoline OR Conjugated system OR Coumaran OR Cyanamide OR Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR Dibenzazepine OR Dihydro triazinedione OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR Dihydrofurobenzofuran OR Dihydroindolone OR Dihydropurinedione OR Dihydropyran OR Dihydropyridone OR Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Disiloxane OR Disulfide OR Dithiocarboxylic acid ester OR Dithiol OR Endoperoxide OR Enol OR Epoxide OR Ether OR Ether, cyclic OR Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused ring triazol pyrimidine OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Hexahydrodiazepine OR Hydantoin OR Hydrazide OR Hydrazine OR Hydrazo OR Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR Imidazolidine OR Imidazoline OR Imidazopyridine OR Imide OR Imido esters OR Imidothioesters OR Iminolactams OR Indandione OR Indazole OR Inden OR Indoldione OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isopropyl OR Isothiocyanate OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR Maleate/ Fumarate OR Maleimide OR Malononitrile OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR Naphthoquinone OR Naphthyridinone OR N-Haloamine OR N-Hydroxylamine derivatives OR Nitrate ester OR Nitrile OR Nitro aliphatic OR Nitro aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR Organic amide and thioamide OR Oxadiazole OR Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Phenanthrene OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR Phosphinic acid OR Phosphite ester OR Phosphonate ester OR Phosphonic acid OR Phosphonic/ Phosphinic acid (thio)amide OR Phosphonium, salt OR Phosphor (di)(three)amide OR Phosphor (mono)(thio)amide OR Phosphoryl halide OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR Pyrazolidine OR Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR Pyridine/ Pyridinium ion OR Pyridoindole OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR Pyrimidinedione/amino OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR Pyrroline OR Pyrrolizidine OR Pyrrolopyridine OR Quinazoline OR Quinazolinone OR Quinoid compounds OR Quinoline/ Isoquinoline OR Quinolizine OR Quinolone/ Quinolinedione/ Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Selenocarboxilic acid OR Selenoether OR Selenol OR Semicarbazide OR Silane OR Stannoxane OR Steroids OR Succinimide/ Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic acid OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Surfactants - Anionic OR Surfactants - Cationic OR Terpenes OR tert-Butyl OR Tetrahydrofurobenzofuran OR Tetrahydrooxazine OR Tetrahydrophthalimide OR Tetrahydropyran OR Tetrahydropyridoindol OR Tetrahydropyrrolizine OR Tetrahydroquinoline/ Tetrahydroisoquinoline OR Tetrahydrothiadiazine, thione OR Tetrahydrotriazinone/Dioxohexahydrotriazine OR Tetralin OR Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazoline OR Thienopyridine OR Thioacetal OR Thioacrylate OR Thioalcohol OR Thioamide OR Thiocarbamate OR Thiocarbonate OR Thiocarboxamide OR Thiocarboxylic acid OR Thiocarboxylic acid ester OR Thiochroman OR Thiocyanate OR Thioketal OR Thiolactams OR Thiolactone OR Thionoacrylates OR Thiophene OR Thiophenol OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR Thiosemicarbazide OR Thiotetrazole OR Thiourea derivatives OR Thioxantheneone OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazineone OR Triazinetrione OR Triazole OR Tricyclodecane OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives OR Urea derivatives OR Xanthate OR Xanthene by Organic Functional groups

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aryl AND Carboxylic acid ester by Organic Functional groups (nested)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acridine OR Acrylamide OR Acrylate OR Acyl halide OR Acylal OR Acyloin OR Alcohol OR Aldehyde OR Aldimine OR Aldoxime derivatives OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Aliphatic hydroperoxide OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide OR Alkyne OR Alkynyl halide OR Allene OR Allyl OR Alpha amino acid OR Alpha,beta unsaturated aldehyde OR Amidine OR Aminoaniline, meta OR Aminoaniline, para OR Aminotetrazole OR Ammonium salt OR Aniline OR Anthracene OR Anthracenone/ Antracendione OR Aralkyl hydroperoxyde OR Aralkyl peroxides alkyl OR Aromatic amine OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Arsonic acid OR Aryl halide OR Azetidine OR Azide OR Aziridine OR Azo OR Azomethine OR Azoxy OR Barbituric acid/ Thiobarbituric acid OR Benzamide OR Benzimidazole OR Benzodioxole OR Benzofurane OR Benzomorpholine OR Benzopyran OR Benzothiazole/ Benzoisothiazole OR Benzothiophene/ Benzoisothiophene OR Benzotriazinone OR Benzotriazole OR Benzoxathiole S-oxide OR Benzoxazine OR Benzoxazole/ Benzisoxazole OR Benzoxazolone OR Benzthiazolinone/ Benzoisothiazolinone OR Benzyl OR Bicycloheptane OR Biphenyl OR Bis(alkylthio)alkan/benzen OR Boron, organo OR Bridged-ring carbocycles OR Bridged-ring heterocycles OR Carbamate OR Carbazole OR Carbenium, salt OR Carbocyclic spiro rings OR Carbohydrate/ Monosaccharide OR Carboline OR Carbonate OR Carboxylic acid OR Chromene OR Cinnoline OR Conjugated system OR Coumaran OR Cyanamide OR Cyanohydrin OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dialdehydes OR Dianilines OR Diaralkyl peroxides OR Diazo OR Dibenzazepine OR Dihydrobenzodiazepinone OR Dihydrobenzopyranone OR Dihydrobenzothiophene OR Dihydrobenzoxazine OR Dihydrochromene/ Dihydrobenzopyran OR Dihydrofuran OR Dihydrofurobenzofuran OR Dihydropurinedione OR Dihydropyran OR Dihydropyridone OR Dihydroquinazolinone OR Dihydroquinoline/ Dihydroisoquinoline OR Dihydrothiadiazine OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Disiloxane OR Disulfide OR Dithiocarboxylic acid ester OR Dithiol OR Enol OR Epoxide OR Ether OR Ether, cyclic OR Fluorene OR Formylamino OR Furane OR Furanone/ Furanondione OR Fused carbocyclic aromatic OR Fused heterocyclic aromatic OR Fused ring triazol pyrimidine OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated carbocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Guanidine OR Haloacetamide OR Hemiacetal OR Hemiketal OR Heterocyclic Phenol OR Heterocyclic spiro rings OR Hexahydrodiazepine OR Hydantoin OR Hydrazide OR Hydrazine OR Hydrazone OR Hydrouracil OR Hydroxamic acid OR Imidazole OR Imidazolidine OR Imidazoline OR Imidazopyridine OR Imide OR Imido esters OR Imidothioesters OR Iminolactams OR Indandione OR Indazole OR Inden OR Indoldione OR Indole/ Isoindole OR Indoline OR Isobenzofuran OR Isobenzofurandione OR Isocyanate OR Isopropyl OR Isothiocyanate OR Ketal OR Ketimine OR Ketone OR Ketoxime derivatives OR Lactams OR Lactone OR Maleate/ Fumarate OR Maleimide OR Malononitrile OR Melamine OR Mercaptopurine OR Methacrylate OR Morpholine OR Naphtalene OR Naphthoquinone OR Naphthyridinone OR N-Haloamine OR N-Hydroxylamine derivatives OR Nitrate ester OR Nitrile OR Nitro aliphatic OR Nitro aliphatic congugated OR Nitrobenzene OR Nitroso OR N-Nitro OR N-Nitroso OR No functional group found OR N-Oxide OR O-Alkyl hydroxylamine OR Organic amide and thioamide OR Overlapping groups OR Oxadiazole OR Oxathiolane OR Oxazole/ Izoxazole OR Oxazolidine derivatives OR Oxetane OR Oxocarboxylic acid OR Oxolane OR Oxopyridine OR Oxothiazolidine OR Perflourocarbons derivatives OR Perhalogenated carbons derivatives OR Phenanthrene OR Phenazine OR Phenol OR Phenothiazine OR Phenoxazine OR Phosphate ester OR Phosphinate ester OR Phosphine oxide OR Phosphine primary OR Phosphinic acid OR Phosphite ester OR Phosphonate ester OR Phosphonic acid OR Phosphonic/ Phosphinic acid (thio)amide OR Phosphonium, salt OR Phosphor (di)(three)amide OR Phosphor (mono)(thio)amide OR Phosphoryl halide OR Phthalazine OR Piperazine OR Piperazinedione OR Piperidine OR Piperidone/ Piperidindione OR Precursors quinoid compounds OR Pteridine OR Pteridineone/ Pteridinedione OR Purine derivatives OR Pyran OR Pyrazine OR Pyrazole OR Pyrazolidinedione/Pyrazolidone OR Pyrazolone OR Pyrazolopyrimidin OR Pyridazine OR Pyridazinone OR Pyridine/ Pyridinium ion OR Pyridoindole OR Pyridone OR Pyrimidine OR Pyrimidine derivatives OR Pyrimidinedione/amino OR Pyrrole OR Pyrrolidine OR Pyrrolidone OR Pyrroline OR Pyrrolizidine OR Pyrrolopyridine OR Quinazoline OR Quinazolinone OR Quinoid compounds OR Quinoline/ Isoquinoline OR Quinolizine OR Quinolone/ Quinolinedione/ Isoquinolinedione OR Quinoxaline OR Rosins OR Sarcosine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Selenocarboxilic acid OR Selenoether OR Semicarbazide OR Silane OR Stannoxane OR Steroids OR Succinimide/ Succinimide, thio OR Sulfamic acid derivatives OR Sulfate OR Sulfen amide OR Sulfide OR Sulfinic acid OR Sulfonamide OR Sulfonate ester OR Sulfone OR Sulfonic acid OR Sulfonium, salt OR Sulfonyl halide OR Sulfonyl urea OR Sulfonylhydrazide OR Sulfoxide OR Surfactants - Anionic OR Surfactants - Cationic OR Terpenes OR tert-Butyl OR Tetrahydrofurobenzofuran OR Tetrahydrophthalimide OR Tetrahydropyran OR Tetrahydropyridoindol OR Tetrahydropyrrolizine OR Tetrahydroquinoline/ Tetrahydroisoquinoline OR Tetrahydrothiadiazine, thione OR Tetralin OR Tetralone OR Tetrazole OR Thiaazabicycloheptane, oxo OR Thiadiazole OR Thiazole/ Isothiazole OR Thiazolidine OR Thiazolidinedione/Thiazolidinone thioxo OR Thiazoline OR Thienopyridine OR Thioacetal OR Thioacrylate OR Thioalcohol OR Thiocarbamate OR Thiocarbonate OR Thiocarboxamide OR Thiocarboxylic acid OR Thiocarboxylic acid ester OR Thiochroman OR Thiocyanate OR Thioketal OR Thiolactams OR Thiolactone OR Thionoacrylates OR Thiophene OR Thiophenol OR Thiophenone OR Thiophosphate OR Thiophosphonate ester OR Thiophosphoramide OR Thiosemicarbazide OR Thiotetrazole OR Thiourea derivatives OR Thioxantheneone OR Tin, organo OR Triazene OR Triazine OR Triazinedione OR Triazineone OR Triazinetrione OR Triazole OR Tricyclodecane OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Unsaturated perhalogenated carbons derivatives OR Urea derivatives OR Xanthate OR Xanthene by Organic Functional groups (nested)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as (1-alkoxy-2-aminocarbonyl) alkylcarboxylate OR >NC(S(=O))C-{O, N, CO} OR >NC(S)C-{O,N,CO} OR 1,1-Diaminoalkene derivative [C=C(N)N] OR 1,2,3-Triazole OR 1,2,5-Oxadiazole N-oxide ring OR 1,2,5-Oxadiazole N-oxide, carbonyl subst. OR 1,2,5-Oxadiazole ring OR 1,2-Oxaza compounds [N-C-O-] OR 1,3,4-Oxadiazole ring OR 1,3,4-Thiadiazole ring, non fused OR 1,3-Diamino ketone [NCC(=O)CN] OR 1,3-Diamino-N-alkenyl ketone [NCC(=O)CN] OR 1-Alkyl-(1-imino-1-sulfinylalkyl) sulfide [CSC(=N-)S(=O)-] OR 1-Sulfinyl-1-thioalkene derivative [C=C(S)S(=O)] OR 2,2-bis-(alkoxy)-1-alkanol [COC(C(OH))OC] OR 2,3,3-Trialkoxy alcohol derivative [HOCC(-O-)C(-O-)(-O-)] OR 2-Alkoxy-2-propenoic acid deriv. [C=C(COOH)-O-C] OR 2-Alkylcarbonyl-1,3-diketone deriv. [CC(=O)C(C(=O)C)C(=O)C] OR 2-Alkylthio acetamide derivative OR 2-Amino-2-thio- subst. alcohol derivative [SC(N)COH] OR 2-Amino-3-hydroxy acylamide deriv. [HOCC(N)C(=O)N] OR 2-Aminoalkyl acetamide [NCOCN<] OR 2-Carbamoyl aryl acetate [-CO-NH-CCO-O-] OR 2-Carbonylamino acetate derivative [OC(=O)CNC(=O)] OR 2-Carbonyloxy acetamide deriv. [C(=O)OCC(=O)N-] OR 2-Cyano carbonyl compound [C(C#N)CO] OR 2-Hydroxyacetamide derivative [NC(=O)CH2-OH] OR 2-Oxyalkyl-1,2-ethanediol deriv. [HOCH2CH(OH)CO] OR 2-Sulfinylalkyl-monothiophosphate [P(=O)SCS(=O)] OR 2-thio-1,3-alkanediol deriv. [HOCC(S)COH] OR 3-Amino-2-hydroxycarboxylate deriv. [NCC(OH)C(O)(O)] OR Acetylenic Carbon [#C] OR Acetylenic Carbon, acetylenic attach [#C] OR Acid, aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Acyclic carbonyl, two aromatic attach OR Alcohol - Amino acid OR Alcohol, olefinic attach [-OH] OR Alcohol-acid Carbon [HO-C-COOH] OR Aldehyde, aliphatic attach [-CHO] OR Aldehyde, aliphatic attach [-N-CHO] OR Aldehyde, aromatic attach [-CHO] OR Aldehyde, aromatic attach [-N-CHO] OR Aldehyde, olefinic attach [-N-CHO] OR Aldehyde, sulfur attach [CHO-S-] OR Aliphatic 1,2,3-triol [-C(COH)(COH)C-OH] OR Aliphatic Carbon [C] OR Aliphatic Carbon, two phenyl attach [-C-] OR Aliphatic Carbon, two phenyl attach [-CH2-] OR Aliphatic Nitrogen, one aromatic attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aliphatic Oxygen, not {v+2} OR Aliphatic Oxygen, two aromatic attach [-O-] OR Aliphatic Suflur, one aromatic attach [-S-] OR Aliphatic Sulfur, two aromatic attach OR Aliphatic Sulfur, two nitrogen attach [-S-] OR Aliphatic susbstutient in 1,2,5-Oxadiazole OR Aliphatic-C=N-Aliphatic OR Alkenyl sufide [-S=C] OR Alkyl sulfinylalkyl sulfide [CSCS(=O)] OR Alpha Amino acid OR Alpha,beta-unsaturated carbonyl compound [C=C(N)C(=O)] OR Alpha-carbonyl azo compound [N=NC(=O)] OR Alpha-cyano beta-carbonyl comp.[=C-(C#N)-CO-] OR Alpha-cyano-alpha,beta-unsat. carboxylates OR Alpha-dicarbonyl compound [-C(=O)-] OR Alpha-diether [C-O-C-O-C] OR Alpha-diketone, aliphatic attach [-CO-CO-] OR Alpha-diketone, aromatic attach [-CO-CO-] OR Alpha-diketone, olefinic attach [-CO-CO-] OR Alpha-dithioether [C-S-C-S-C] OR Alpha-hydrazino-alpha,beta-unsat. carbonyl comp. [-C=C(NN)C(=O)] OR Alpha-oxoamide [C(C(=O))C(=O)N] OR Alpha-substituted dicarboxylic acid imide [CC(=O)NC(=O)C(=O)] OR Alpha-sulfinyl carboxylate [C(=O)OCS(=O)-] OR Amide, aliphatic attach [-C(=O)N] OR Amide, aromatic attach [-C(=O)N] OR Amidine, aromatic attach [C(-NH)N] OR Amino acid, non-alpha carbon type OR Amino acid, olefine non-alpha type OR Amino alcohol [-OC(N)COH] OR Amino alocohol [-OC(OH)CN-] OR Amino diol derivative [OCC(N)CO] OR Amino Triazine/Pyrazine/Pyrimidine OR Amino urea OR Amino, aliphatic attach [-N<] OR Amino, aliphatic attach [-NH-] OR Amino, aliphatic attach [-NH2] OR Amino-1,1,3-oxadiaza cycloaliphatics OR Amino-carbonyl compound [NCC(=O)-C] OR Amino-ethylcyano [-N-CH-C#N] OR Aromatic carbothionic acid amide [-C(=S)N] OR Aromatic N-CC(=S)N OR Aromatic Nitrogen OR Aromatic Nitrogen, [N{v+5}] OR Aromatic Nitrogen, five-member ring OR Aromatic Oxygen OR Aromatic Sulfur OR Aromatic-N-C-Aromatic OR Arsenic [As] OR Aryl thionamide, two aromatic attach [-C(=S)N-] OR Aryloxyalkyl carboxylate [ar-OC-O-C(=O)-] OR Aryloxyalkyl dicarboxylic acid amide [C(=O)OCC(=O)NC(=O)-] OR Azide [N=N#N], OR Azo [-N=N-] OR Azomethine, aliphatic attach [-N=C] OR Benzene to CCN OR Beta-cyanamide [C(C#N)C(=O)N] OR Beta-dicarbonyl compound [C-CO-C-CO-C] OR Beta-hydroxy-carbonyl compound [CC(=O)C-OH] OR Beta-oxo- alkylaryl sulfone [C(=O)CSO2-] OR Beta-oxyalkyl ester [-OCC(-O-)C(=O)] OR Beta-phosphoryl carbonyl comppound [P(=O)CC(=O)] OR Beta-sulfinylcarbonyl compound [C(=O)CS(=O)-] OR Beta-sulfonylcarbonyl compound [C(=O)CSO2-] OR Biguanide, aliphatic attach OR Bis-Tin ether [Sn-O-Sn] OR Boron [B] OR Bromine, aliphatic attach [-Br] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Calcium [Ca] OR Carbamate [-OC(=O)N] OR Carbamate, di-N-aliphatic substitution OR Carbonate cyclic [-OC(=O)O-] OR Carbonate, aliphatic attach [-OC(=O)O-] OR Carbonate, aromatic attach [-OC(=O)O-] OR Carbonyl oxime ester [>C=N-O-CO-] OR Carbonyl oxime ester [CH=N-O-CO-] OR Carbonyl sust. on 1,2,5-Oxadiazole OR Carbonyl, non-cyclic, two aromatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Carbonyl, selenium attach [-C(=O)-SeH] OR Carbonyloxime derivative [C(=O)C=NO-] OR Carbothionate, aliphatic attach [-C(=S)-O] OR Carbothionate, aromatic attach [-C(=S)-O] OR Carbothionate, cyclic [-C(=S)-O] OR Carbothionic acid amide, aliphatic attach OR Chlorine, aliphatic attach [-Cl] OR Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR -CO-N-CO five member ring (not pyrroledione) OR Cyano, aliphatic attach [-C#N] OR Cyano, aromatic attach [-C#N] OR Cyano, -C=N attach [C#N-C=N] OR Cyano, nitrogen attach [-C#N] OR Cyano, phosphorus attach [-C#N] OR Cyano, selenium attach [-C#N] OR Cyano, suflur attach [-C#N] OR Cyclic dithiocarbamate [-NC(=S)S-] OR Cyclic ester OR Cyclic ester [-C(=O)O-C{-N or O}] OR Cyclic esters, olefinic type OR Cyclic Ketoxime, aliphatic attach [>C=N-OH] OR Diarylketone OR Diazonium [N#N or =N{+}=N{-}] OR Dihydroxy-aceton derivative [HOCC(=O)CO-] OR Dihydroxycarbonyl compound [C(OH)(OH)C(=O)-] OR Dihydroxycarbonyl compound [HO-CC(OH)C(=O)-] OR Dihydroxymethyl amine [-NC(C-OH)C-OH] OR Diketone, olefinic carbon OR Disulfide [-SS-] OR Dithiocarbamate, linear [NC(=S)S] OR Dithioester [-SC(=O)S-] OR Dithioester, cyclic [-NC(=O)S-] OR Diureide [C(=ONC(=O)NC(=O)] OR Ester, aromatic attach [-C(=O)O] OR Ethane-diamide [-N-CO-CO-N-] OR Ether-alcohols [-OC(COH)CO-] OR Ether-diol [OC(OH)COH] OR Fluorine, aliphatic attach [-F] OR Fluorine, aromatic attach [-F] OR Fluorine, olefinic attach [-F] OR Fused Aliphatic ring unit OR Geminal bis-phosphoryl derivative [O=P-C-P=O] OR Geminally subst. aminothio alpha,beta-unsat. carbonyl comp. OR Geminal-N-thioalkyl alkanol [CN=CNC] OR Glycerols [HOCHC(OH)CHOH] OR Gold [Au] OR Gold, phosphorus attach [Au] OR Guanidine derivatives [NC(NH2)=N-aliphatic ring] OR Haloalkyl sufinyl compound [SO-C-halogen] OR Halogen, nitrogen attach OR Halogen, sulfinyl attach OR HOC=C(OH)C(=O)O, cyclic OR Hydrazine [>N-N<] OR Hydrazo compound [-NH-NH-] OR Hydroxy, aliphatic attach [-OH] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, nitrogen attach [-OH] OR Hydroxy, oxygen attach [-OH] OR Hydroxy, phosphorus attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Hydroxyalkyl ether [HOCHC(O)CHOH] OR Imine, diaromatic attach [>C=N-C] OR Imine, linear [-CH=NC-] OR Iminoxy [alipahtic-C=N-O-aliphatic C] OR Iminoxy [aliphatic-CH=N-O-alipahtic C] OR Iminoxy [NC=NO-aliphatic C] OR Iodide, aliphatic attach [-I] OR Iodide, aromatic attach [-I] OR Isocyanate, aliphatic attach [-N=C=O] OR Isocyanate, aromatic attach [-N=C=O] OR Isothioacyanate, aromatic attach [-N=C=S] OR Isothiocyanate, aliphatic attach [-N=C=S] OR Ketone in a ring, olefinic aromatic attach OR Ketoxime [>C=N-OH] OR Linear polyamide [-C(=O)NCC(=O)N-] OR Magnesium [Mg] OR Methyl/Ethylamine to aromatic (N{ar} ring) OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Monohalo acetamide OR Multi alcohol OR N-(beta-oxyalkyl) hydroxylamine derivative [-OCC(-N-)-O] OR N=NN-CO-aromatic structure OR N-Alkyl arenoyl hydrazide [C{ar}C(=O)N(C{sp3})N] OR N-alpha-hydroxyalkyl carbamate [OC(=O)NC-OH] OR N-Aminoalkyl thioacylamide or S-aminoalkyl dithioacetamide OR N-aminomethylene subst. aromatic amine [>NC=N-ar] OR N-aryl arene amide[C{ar}NC(=O)C{ar}] OR N-carbonyl amide [C(=O)NC(=NH)C] OR N-carbonyl-alpha,beta-unsat. thioacyl amide [C(=O)NC(=S)-] OR N-carbonyl-N-oxycarbonyl urea deriv. OR N-carbonylthiourea [NC(=S)NC(=O)] OR Nitrate, aliphatic attach [-ONO2] OR Nitrilodiacetyl acid derivative [HOOC-C-N-C-COOH] OR Nitro carbonyl compound [C-(NO2)-CO] OR Nitro, aliphatic attach [-NO2] OR Nitro, aromatic attach [-NO2] OR Nitro, nitrogen attach [-NO2] OR Nitrogen {v+5}, nitrogen attach OR Nitrogen oxide, aromatic nitrogen [n=O] OR Nitrogen oxide, aromatic nitrogen [n=O] non fused OR Nitrogen, hydrogen attach {v+5} OR Nitrogen, phosphorus attach [-N-P] OR Nitrogen, single bonds [N{v+5}] OR Nitrogen, two or tree olefinic attach [>N-] OR Nitrone, aromatic attach [-N(=O)=C] OR Nitroso (urea/carbamate type) OR Nitroso [-N=O] OR N-Nitroso-C-{S,O,CO-} OR No functional group found OR N-oxoalkyl-2-aminocarboxylic acid [CC(=O)NCCOOH] OR N-oxoalkyl-2-thioalkyl-2-aminocarboxylic acid OR N-Substituted 1,2,3-Triazole OR Olefinic carbon [=CH2] OR Ortho substituted N-phenyl CO-N-CO OR Ortho-alkoxy/thio, to one aromatic N OR Ortho-amino N-subt. estrer OR Ortho-amino pyridine OR Ortho-hydroxy to misc. -CO- OR Ortho-substitutes on N=C<, aromatic OR Oxazole ring (non fused) OR Oxime, aliphatic attach [-CH=N-OH] OR Oxime, aromatic attach [-CH=N-OH] OR Oxycarbonyl compound [CCCOC-O-] OR Oxycarbonyl compound [-OCCOC-O] OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] OR Oxygen, aliphatic attach [-O-] OR Oxygen, nitrogen attach [-O-] OR Oxygen, one aromatic attach [-O-] OR Oxygen, oxygen attach [-O-] OR Oxygen, two olefinic attach [-O-] OR Oxygen, two phosphorus attach [P-O-P] OR Oxygen, two silicon attach, linear [-O-] OR Oxygen-subtution at N on [-CO-N-CO-] OR Phosphine oxide [O=P] OR Phosphine Type [>P-] OR Phosphite, aliphatic attach [-O-P] OR Phosphite, aromatic attach [-O-P] OR Phosphorus, halogen attach [P] OR Phosphorus, single bonds [P] OR Platinum [Pt] OR Poly alcohol Carbon [HO-C-OH] OR Polyfluoroalkyl thio or alcohol/ether OR Polyhalo acetamide OR Polyhalogenated Sulfoxide [SO-C] OR Pyridine Ester, 2-position OR Pyridine, non fused rings OR Pyrrole-2,5-dione OR S(=O)N{-S(=O); P(=O)} OR S-(1-aminoalkylidine) derivative [>S=C-N-] OR S-aminoalkylthiocarboxylate [C(S)(N)C(=O)] OR Selenium, aliphatic attach [-Se-] OR Semicarbazone [C=NN-CO-N-] OR Silicon, aliphatic attach [-Si-] OR Silicon, aromatic or oxygen attach [-Si-] OR S-iminothiocarboxylate [S(C=O)(C=N)] OR Substituted Carbon on [-SO-N=C-N-] OR Suflur {v+4} or {v+6} OR Sulfamide [-NS(=O)N-] OR Sulfamide, [-N-SO2-N-] OR Sulfamide, aliphatic attach [-SO2-N] OR Sulfamide, aromatic attach [-SO2-N] OR Sulfate, cyclic [-O-SO2-O-] OR Sulfate, linear [-O-SO2-O-] OR Sulfinic acid [-S(=O)OH] OR Sulfinylmethyl arylketone [ar-CO-CS(=O)-] OR Sulfite, cyclic [-OS(=O)O-] OR Sulfite, linear [-OS(=O)O-] OR Sulfonate, aromatic attach [-SO2-O] OR Sulfone, aliphatic attach [-SO2-] OR Sulfone, aromatic attach [-SO2] OR Sulfone, nitrogen and oxygen attach [-O-SO2-N] OR Sulfone, two aromatic attach [-SO2-] OR Sulfonic [SO2(-OH)-O] OR Sulfonyl amide, aliphatic attach [-S(=O)N-] OR Sulfonyl amide, aromatic attach [-S(=O)N-] OR Sulfoxide, aliphatic attach [-S(=O)-] OR Sulfoxide, aromatic attach [-S(=O)-] OR Sulfoxide, nitrogen and oxygen attach [-S(=O)-] OR Sulfoxide, two aromatic attach [-S(=O)-] OR Sulful halide [-S-] OR Sulfur, aliphatic attach [-S-] OR Sulfur, nitrogen attach [-S-] OR Sulfur, phosphorus attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring OR Tertiary Carbon OR Tetrahydrazo-1,3-diazine deriv. [SCC(-N-)COH] OR Thioaldehyde type [S=CH] OR Thioamide, aromatic attach [-C(=S)N] OR Thiocarbamate [-OC(=S)N-] OR Thiocarbamate [-S-C(=O)-N-] OR Thiocarbonate [-OC(=S)O-] OR Thiocarbonate [-SC(=O)O-] OR Thiocarbonyl, aliphatic attach [-C(=S)-] OR Thiocarbonyl, aromatic attach [-C(=S)-] OR Thiocarbonyl, olefinic attach [-C(=S)-] OR Thioester, aliphatic attach [-C(=O)-S] OR Thioester, aliphatic attach [-C(=S)S] OR Thioester, aromatic attach [-C(=O)-S] OR Thioester, aromatic attach [-C(=S)S] OR Thioester, olefinic attach [-C(=O)-S] OR Thiol, aliphatic attach [-SH] OR Thiol, aromatic attach [-SH] OR Thio-phosphorus [S=P] OR Thiourea [-NC(=S)N-] OR Thioureido-pyrmidine [-N-CO-NS] OR Tiadiazine type [-SO-N=C-N-] OR Tin [Sn] OR Tin, halogen or OH attach [Sn] OR Tin, oxigen attach [Sn] OR Triazene [-N=N-N-] OR Unsaturated gama-dicarbonyl comp. [-C(=O)C=CC(=O)-] OR Urea [-OC(=O)N-] OR Ureide [NC(=O)NC(=O)] OR Zinc [Zn] OR Zinc, suflur attach [Zn] by Organic functional groups (US EPA)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as 1,2-aminoalcohol OR 1,2-diol OR 1,2-diphenol OR Acetal OR Acyl chloride OR Acyl halide OR Alcohol OR Aldehyde OR Alkene OR Alkyl bromide OR Alkyl chloride OR Alkyl fluoride OR Alkyl halide OR Alkyl iodide OR Alkylarylether OR Alkylthiol OR Alkyne OR Alpha-aminoacid OR Alpha-hydroxyacid OR Aminal OR Amine OR Anion OR Aryl bromide OR Aryl chloride OR Aryl fluoride OR Aryl halide OR Aryl iodide OR Arylthiol OR Azide OR Azo compound OR Boronic acid OR Boronic acid derivative OR Carbamic acid derivative OR Carbamic acid ester (uretane) OR Carbonic acid diester OR Carbonic acid ester halide OR Carbonyl compound OR Carbonyl hydrate OR Carboxylic acid OR Carboxylic acid amide OR Carboxylic acid amidine OR Carboxylic acid anhydride OR Carboxylic acid azide OR Carboxylic acid hydrazine OR Carboxylic acid imide OR Carboxylic acid orthoester OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid sec. amide OR Carboxylic acid subst. imide OR Carboxylic acid tert. amide OR Carboxylic acid unsubst. imide OR Cation OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Disulfide OR Enamine OR Enol OR Enolether OR Ether OR Halogen derivative OR Hemiacetal OR Hemiaminal OR Heterocyclic compound OR Hydrazine derivative OR Hydrazone OR Hydroperoxide OR Hydroxamic acid OR Hydroxy compound OR Hydroxylamine OR Imido ester OR Imidothioester OR Imine OR Isocyanate OR Isothiocyanate OR Ketone OR Lactam OR Lactone OR Nitrate OR Nitrile OR Nitro compound OR Nitroso compound OR No functional group found OR N-oxide OR Organometallic compound OR Orthocarboxylic acid derivative OR Oxime OR Oxime ether OR Oxohetarene OR Peroxide OR Phenol OR Phosphinoxide OR Phosphonic acid OR Phosphonic acid derivative OR Phosphonic acid ester OR Phosphoric acid OR Phosphoric acid amide OR Phosphoric acid derivative OR Phosphoric acid ester OR Phosphoric acid halide OR Primary alcohol OR Primary aliphatic amine OR Primary amine OR Primary aromatic amine OR Quaternary ammonium salt OR Secondary alcohol OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Secondary mixed amine (aryl, alkyl) OR Semicarbazone OR Sufoxide OR Sulfenic acid derivative OR Sulfinic acid OR Sulfinic acid derivative OR Sulfonamide OR Sulfone OR Sulfonic acid OR Sulfonic acid derivative OR Sulfonic acid ester OR Sulfonyl halide OR Sulfuric acid OR Sulfuric acid derivative OR Sulfuric acid diester OR Sulfuric acid monoester OR Tertiary alcohol OR Tertiary aliphatic amine OR Tertiary amine OR Tertiary mixed amine OR Thioacetal OR Thiocarbamic acid derivative OR Thiocarbamic acid ester OR Thiocarbonic acid derivative OR Thiocarbonic acid diester OR Thiocarboxylic acid amide OR Thiocarboxylic acid derivative OR Thiocarboxylic acid ester OR Thiocyanate OR Thioether OR Thiol OR Thiolactone OR Thiophosphoric acid amide OR Thiophosphoric acid derivative OR Thiophosphoric acid ester OR Urea by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Group All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous Solubility < 0.00002 g/L OR Group All log Kow > 9 OR Group All Melting Point > 200 C OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Aqueous Solubility < 0.0005 g/L OR Group C Melting Point > 55 C OR Group C Molecular Weight > 380 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "aa"

Similarity boundary:Target: CCCCC(=O)OCCc1ccccc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.175

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.29

Interpretation of results:

not irritating

Conclusions:

2-phenylethyl pentanoate was considered to be not irritating to eye of rabbit.

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for2-phenylethyl pentanoate. It was estimated that2-phenylethyl pentanoatewas not irritating to eye of rabbits.

Endpoint conclusion:

no adverse effect observed (not irritating)

Endpoint conclusion:

no study available

Skin irritation:

In different studies, Phenethyl valerate has been investigated for potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across substances, Phenethyl butyrate (103-52-6) and Phenethyl Propionate (122-70-3) .The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for 2-phenylethyl pentanoate . It was estimated that 2-phenylethyl pentanoate was not irritating to skin of rabbits.

The above prediction was supported by Primary skin irritation study was conducted by Food and Chemical Toxicology 50 (2012) S269–S313 for its structurally similar read across substance Phenethyl butyrate (103-52-6)

A maximization test was conducted on 25 healthy patients (male and female) for test chemical phenethyl butyrate (CAS No: 103-52-6) to assess its irritation potential. During the test, 8% concentration of phenethyl butyrate in petrolatum was applied under occlusion for 48 h to the forearm or back of 25 healthy patients and then observations were made. There was no irritation seen in any of the 25 patients. Hencethe test chemical phenethyl butyrate (CAS No: 103-52-6) was considered to be not irritating on skin of 25 healthy patients.

The above study was supported by experimental study conducted by Monographs on Fragrance Raw Materials – Phenethyl Propionate, pg 638, 1979 for its structurally similar read across substance Phenethyl Propionate (122-70-3).

Phenethyl propionate was used as test material to evaluate it’s skin irritation potential on rabbits , Phenethyl propionate when applied full strength to intact or abraded rabbit skin for 24 hr under occlusion showed no sings of any skin reaction. Hence, Phenethyl propionate is considered to be non skin irritant on rabbits.

Based on the available data for the target and read across substances and applying the weight of evidence approach, Phenethyl valerate can be considered to be not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

Eye irritation:

In different studies, Phenethyl valerate has been investigated for potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across substances, Benzyl formate (104-57-4) and Phenethyl Propionate (122-70-3) .The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for 2-phenylethyl pentanoate . It was estimated that 2-phenylethyl pentanoate was not irritating to eye of rabbits.

The above prediction was supported by experimental study conducted by Toxicology and Applied Pharmacology 31,421-429 for its structurally similar read across substance Phenethyl Propionate (122-70-3)

Phenethyl propionate was evaluated for primary eye irritation in rabbits. The eye-irritating properties of the test material were determined by instilling a 0.1ml dose of undiluted sample into the conjunctival sac of the right eye of each of six rabbits; the left eye of each animal served as the control. Grading for eye injury was made at 1 , 24, 48 and 72 hr and at 7 days after treatment according to the grading and scoring system of Draize et al. (1944) in which a zero score indicates no irritation and the maximum score at any one scoring period is 110 (maximum irritation and damage to the cornea, iris, and conjunctiva). Slight irritation was observed on day 1 which got cleared till day 3.The primary irritation score after 7 days was 0. Hence,Phenethyl Propionate was considered not an eye irritant in rabbits.

The above study was supported by experimental study conducted by Food and Chemical Toxicology, 50 (2012) S402-S406 for the structurally similar read across substances Benzyl formate (104-57-4)

Benzyl formate (undiluted) was evaluated for eye irritation in four female SPF alibino rabbits. A dose volume of 0.1 ml was instilled into one eye. The untreated eye of each animal served as a control. Observations were made at 1, 48, 72 h and 7 days after treatment. At 24 h after dosing, corneal opacity was scattered or diffuse on more than one quarter but less than one half of the cornea. Application of fluorescein confirmed this finding. The conjunctivawere diffuse, crimson red with individual vessels not easily discernible, swelling was noted as well as an abnormal discharge. At 48 h after dosing, the scattered or diffuse area of opacity was still noted on one quarter or less of the cornea, even after instillation of fluorescein. The conjunctiva was diffusely red; the individual vessels were not easily discernible and abnormal swelling was present. At 72 h after dosing, the conjunctival vessels were injected and following the instillation of fluorescein a scattered or diffuse area of opacity on one quarter or less of the cornea was noted. By 7 days after dosing the animals were free of any signs of eye irritation .Benzyl formate when applied on the eye of SPF albino rabbits and observed for 7 days gave ocular reactions which were cleared by day 7. Hence , Benzyl formate is considered to be non eye irritant.

Based on the available data for the target and read across substances and applying the weight of evidence approach, Phenethyl valerate can be considered to be not irritating to eye.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

Based on the available data for the target and read across substances and applying the weight of evidence approach, Phenethyl valerate can be considered to be not irritating to skin and eye.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.