Phenethyl valerate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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 from OECD QSAR toolbox version.3.3 and QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

OECD Guideline 201 (Alga, Growth Inhibition Test)

Principles of method if other than guideline:

OECD QSAR toolbox v3.3

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
- Physical state: Liquid (colorless)

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

105.68 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: not oxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average 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" )  and "h" )  and "i" )  and "j" )  and "k" )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and ( not "x") )  )  and ("y" and ( not "z") )  )  and ("aa" and "ab" )  )

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 Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder, NH2 group OR Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Ka, pH 7)(Hydrowin) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Similarity boundary:Target: CCCCC(=O)OCCc1ccccc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

Similarity boundary:Target: CCCCC(=O)OCCc1ccccc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Similarity boundary:Target: CCCCC(=O)OCCc1ccccc1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Amineptine (Hepatotoxicity) Alert OR Tamoxifen (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "o"

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: "p"

Referential boundary: The target chemical should be classified as Olefinic carbon [=CH2] by Organic functional groups (US EPA)

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 Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Organic amide and thioamide by Organic Functional groups (nested)

Domain logical expression index: "u"

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

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Alkyl arenes by Organic Functional groups (nested)

Domain logical expression index: "w"

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

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Alcohol by Organic Functional groups (nested)

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Group All Melting Point > 200 C OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.186

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.34

Conclusions:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 2-phenylethyl pentanoate (CAS: 7460-74-4). Effect concentration i.e EC50 value was estimated to be 105.68 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that the 2-phenylethyl pentanoate (CAS: 7460-74-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 2-phenylethyl pentanoate (CAS: 7460-74-4). Effect concentration i.e EC50 value was estimated to be 105.68 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that the 2-phenylethyl pentanoate (CAS: 7460-74-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 2-phenylethyl pentanoate (CAS: 7460-74-4). Effect concentration i.e EC50 value was estimated to be 105.68 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that the 2-phenylethyl pentanoate (CAS: 7460-74-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

105.68 mg/L

Additional information

Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of 2-phenylethyl pentanoate (CAS: 7460-74 4) towards aquatic algae is summarized as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 2-phenylethyl pentanoate (CAS: 7460-74-4). Effect concentration i.e EC50 value was estimated to be 105.68 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that the 2-phenylethyl pentanoate (CAS: 7460-74-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

The above predicted results for target assisted by experimental data of read across chemical (CAS: 19329 -89 -6) from the publication chemisphere 1998, suggests that Toxicity to aquatic algae and cyanobacteria test was carried out for 72-96 hr under static condition to study the effects of Isopentyl lactate on aquatic invertebrate. Decreasing trend ofPopulation growth rate was recorded during the test.

Effective concentration EC50 to 50% of Pseudokirchneriella subcapitata at 72-96hr when exposed to Isopentyl lactate is 320 mg/L. Decreasing trend ofPopulation growth rate was recorded during the test. It can be concluded from the value that theIsopentyl lactate is not toxic to the aquatic algae and can be considered as “not classified” as per classification criteria for aquatic environment.

Further it is supported by the experimental study of structurally similar readIsopropyl lactate (CAS: 617-51-6)from the publication chemisphere 1998, suggests that the Toxicity to aquatic algae and cyanobacteria test was carried out for 72-96 hr under static condition to study the effects of Isopropyl lactate on aquatic invertebrate. Decreasing trend ofbiomasswas recorded during the test.Effective concentration EC50 to 50% of Pseudokirchneriella subcapitata at 72-96hr when exposed to Isopentyl lactate is 180 mg/L.It can be concluded from the value that theIsopropyl lactate is not toxic to the aquatic algae and can be considered as “not classified” as per classification criteria for aquatic environment.

Thus based on the effect concentrations which is in the range 105.68 mg/l to 320 mg/l give the conclusion that test substance 2-phenylethyl pentanoate (CAS: 7460-74-4) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.