Phenethyl valerate

Endpoint summary

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 2-phenylethyl pentanoate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 2-phenylethyl pentanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Based on the predicted result it can be concluded that the substance is considered to be not toxic as per the criteria mentioned in CLP regulation.

Link to relevant study records

Reference

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

Type of information:

(Q)SAR

Adequacy of study:

key study

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 from OECD QSAR Toolbox version 3.4 and the supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Refer below principle

Principles of method if other than guideline:

Prediction is done using OECD QSAR Toolbox version 3.4, 2017

GLP compliance:

not specified

Type of assay:

bacterial reverse mutation assay

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
- Substance type: Organic
- Smiles: CCCCC(=O)OCCc1ccccc1

Target gene:

Histidine

Species / strain / cell type:

S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102

Details on mammalian cell type (if applicable):

Not applicable

Additional strain / cell type characteristics:

not specified

Cytokinesis block (if used):

No data

Metabolic activation:

with

Metabolic activation system:

S9 metabolic activation system

Test concentrations with justification for top dose:

No data

Vehicle / solvent:

No data

Untreated negative controls:

not specified

Negative solvent / vehicle controls:

not specified

True negative controls:

not specified

Positive controls:

not specified

Positive control substance:

not specified

Details on test system and experimental conditions:

No data

Rationale for test conditions:

No data

Evaluation criteria:

Prediction is done considering a dose dependent increase in the number of revertants/plate

Statistics:

No data

Species / strain:

S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102

Metabolic activation:

with

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

not specified

Vehicle controls validity:

not specified

Untreated negative controls validity:

not specified

Positive controls validity:

not specified

Additional information on results:

No data

Remarks on result:

other: No mutagenic potential

The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Takes highest 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("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 No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "aa"

Referential boundary:The target chemical should be classified as Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.395

Domain logical expression index: "ac"

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

Conclusions:

2-phenylethyl pentanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 2-phenylethyl pentanoate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 2-phenylethyl pentanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Based on the predicted result it can be concluded that the substance is considered to be not toxic as per the criteria mentioned in CLP regulation.

Genetic toxicity in vivo

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Gene mutation in vitro:

Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of 2-phenylethyl pentanoate. The studies are as mentioned below:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for 2-phenylethyl pentanoate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 2-phenylethyl pentanoate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.

Gene mutation toxicity was predicted for 2-phenylethyl pentanoate using the battery approach from Danish QSAR database (2017). The study assumed the use of Salmonella typhimurium bacteria in the Ames test. The end point for gene mutation has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain. Gene mutation toxicity study as predicted by Danish QSAR for 2-phenylethyl pentanoate is negative and hence the chemical is predicted to not classify as a gene mutant in vitro.

The ability of 2-phenylethyl pentanoate to induce chromosomal aberration was predicted using Chinese hamster ovary (CHO)/ Chinese hamster lung (CHL) cells using Danish QSAR database (2017). The end point for chromosome aberrations has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain. 2-phenylethyl pentanoate does not induce chromosome aberrations in Chinese hamster ovary (CHO) and Chinese hamster lung (CHL) cells and hence is predicted to not classify as a gene mutant in vitro.

Gene mutation toxicity study was performed by Ishidate et al (Food and Chemical Toxicology, 1984) to determine the mutagenic nature of 70 -80% struturally similar read across chemical ethyl phenylacetate (RA CAS no 101 -97 -3; IUPAC name: ethyl 2 -phenylacetate). The study was performed using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 with and without S9 metabolic activation system. The test was performed as per the preincubation assay at six different concentrations with 5.0 mg/plate being the maximum concentration. The chemical was dissolved in DMSO. Preincubation was performed for 20 mins and the exposure duration was for 48 hrs. The result was considered positive if the number of colonies found was twice the number in the control (exposed to the appropriate solvent or untreated). Ethyl phenylacetate did not induce a doubling of revertant colonies over the control using S. typhimurium strains TA92, TA1535, TA100, TA1537, TA94 and TA98 in the presence and absence of S9 metabolic activation system and hence the chemical is not likely to classify as a gene mutant in vitro.

In another gene toxicity test conducted by Sustainability Support Services (2015), Chinese Hamster Ovary (CHO) cells were exposed to 60 -70% structurally and functionally similar read across chemical Methyl phenylacetate (RA CAS no 101 -41 -7; IUPAC name: Methyl 2 -phenylacetate) in the concentration of 0, 0.5, 1.0, 2.5 or 5.0 mM both with and without metabolic activation for 3 hours. The results showed that there was no evidence of cytotoxicity after treatment. Independently of tested Methyl phenylacetate concentration, the results showed no evidence of gene toxicity. Therefore, it is considered that Methyl phenylacetate in the concentration of 0, 0.5, 1.0, 2.5 or 5.0 mM does not cause genetic mutation(s) when CHO cells are exposed to the test chemical in the presence or absence of metabolic activation.

Based on the data available for the target chemical and its read across, 2-phenylethyl pentanoate does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.

Justification for classification or non-classification

Based on the data available for the target chemical and its read across, 2-phenylethyl pentanoate (CAS no 7460 -74 -4) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant as per the criteria mentioned in CLP regulation.