Phenethyl valerate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from computational model developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Modeling database

Principles of method if other than guideline:

Prediction done using BCFBAF (v3.01) model

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

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: Fish

Route of exposure:

aqueous

Test type:

other: estimation

Water / sediment media type:

natural water: freshwater

Test temperature:

25 deg.C

Reference substance (positive control):

not specified

Key result

Temp.:

25 °C

Type:

BCF

Value:

216.8 L/kg

Basis:

whole body w.w.

Calculation basis:

other: estimated

Remarks on result:

other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(OCCc(cccc1)c1)CCCC

CHEM : Pentanoic acid, 2-phenylethyl ester

MOL FOR: C13 H18 O2

MOL WT : 206.29

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 2.34 (BCF = 217 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0861 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.56 (BAF = 36.2 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.05

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.336 (BCF = 216.8 L/kg wet-wt)

Validity criteria fulfilled:

not specified

Conclusions:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-phenylethyl pentanoate (CAS No. 7460-74-4) is 216.8 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-phenylethyl pentanoate is non bioaccumulative in food chain.

Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-phenylethyl pentanoate (CAS No. 7460-74-4) is 216.8 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-phenylethyl pentanoate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-phenylethyl pentanoate (CAS No. 7460-74-4) is 216.8 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-phenylethyl pentanoate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):

216.8 L/kg ww

Additional information

Various predicted data for the target compound 2-phenylethyl pentanoate (CAS No. 7460-74-4) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

First predicted data study was done by using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-phenylethyl pentanoate (CAS No. 7460-74-4) is 216.8 L/kg wet-wt at 25 deg. c .

 

Second predicted data study was done by using Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) and Bio-concentration Factor  at range pH 1-14  of the chemical 2-phenylethyl pentanoate (CAS no.7460 -74 -4) estimated to be 535 dimensionless. This value indicates that the chemical 2-phenylethyl pentanoate is non-bioaccumulative in aquatic organisms.

Another bioconcentration factor (BCF) value was estimated by using Sci Finder database (American Chemical Society (ACS), 2017) at pH 1-10 and temperature 25 °C. The Bioconcentration factor (BCF) of test substance 2-phenylethyl pentanoate at pH 1-10 and temperature 25 °C was estimated to be 477 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 2-phenylethyl pentanoate is non bioaccumulative in aquatic organisms.

 

Next study was done by usingChemspider-ACD/Phychem suite prediction model of Royal Society of Chemistry (2017)at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance 2-phenylethyl pentanoate at pH 5.5 and pH 7.4 was estimated to be 400.59 dimensionless. This BCF value suggests that the test chemical 2-phenylethyl pentanoate is non bioaccumulative in aquatic organisms.

 

Further, from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance 2-phenylethyl pentanoate (CAS no.7460 -74 -4) was estimated to be 63.1 dimensionless it is based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-phenylethyl pentanoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study the bioaccumulation test was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Acetic acid, phenylmethyl (CAS no. 140-11-4). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.96 and a regression derived equation. The BCF (bioaccumulation factor) value of Acetic acid, phenylmethyl was determined to be 18 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Acetic acid, phenylmethyl is considered to be non-accumulative in aquatic organisms.

Similarly in another supporting weight of evidence study the bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.06 and a regression derived equation for read across chemical 2-phenylethyl propanoate (CAS no. 122-70-3). The BCF (bioaccumulation factor) value of 2-phenylethyl propanoate was determined to be 46 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl propanoate is non-accumulative in aquatic organisms.

 

On the basis of above results for target chemical 2-phenylethyl pentanoate (CAS no.7460 -74 -4) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance 2-phenylethyl pentanoate ranges from 63.1 to 535 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl pentanoate is expected to be nonbioaccumulative in the food chain.