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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

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 test material : Pentyl phenylacetate
- Molecular formula : C13H18O2
- Molecular weight : 206.283 g/mole
- Smiles notation : C(=O)(Cc1ccccc1)OCCCCC
- InChl: 1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
- Structural formula attached as image file: see Fig. No data
- Substance type: Organic
- Physical state: Colorless liquid
Radiolabelling:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
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
Remarks:
Log BCF = 2.336

BCFBAF Program (v3.01) Results:

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

SMILES : O=C(OCCCCC)Cc(cccc1)c1

CHEM : Benzeneacetic acid, pentyl 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:
The estimated BCF value for the test chemical pentyl 2-phenylacetate in fish was 216.8 L/kg
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite and the estimated bio concentration factor (BCF) for pentyl 2-phenylacetate (CAS No: 5137-52-0) is 216.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that the test chemical pentyl 2-phenylacetate is not expected to bio accumulate in the aquatic environment.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite and the estimated bio concentration factor (BCF) for pentyl 2-phenylacetate (CAS No: 5137-52-0) is 216.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that the test chemical pentyl 2-phenylacetate is not expected to bio accumulate in the aquatic environment.

Key value for chemical safety assessment

BCF (aquatic species):
216.8 L/kg ww

Additional information

Various predicted data for the target compoundpentyl 2- phenylacetate(CAS No. 5137-52-0) and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

Prediction done from BCFBAF Program (v3.00) model of EPI suite( Estimation Program Interface, 2017)the estimated bio concentration factor (BCF) for pentyl 2-phenylacetate (CAS No: 5137-52-0) is 216.8 L/kg wet-wt .

Another prediction done by using Bio-concentration Factor (v12.1.0.50374)moduleof ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).Bio-concentration Factor (BCF) at entire pH scale i.e., 1-14 of the chemical pentyl 2-phenylacetate (CAS no.5137 -52 -0) was estimated to be 758 dimensionless.

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 predicted BCF result is based on the 5 OECD principles. The bioaccumulation i.e BCF for test substance pentyl 2-phenylacetate was estimated to be 27.0 dimensionless.

One more prediction done by using Sci Finder database (American Chemical Society, 2017) The Bioconcentration factor (BCF) for target chemical pentyl 2 -phenylacetate (CAS no. 5137 -52 -0) was estimated to be 590 dimensionless in the pH range 1-10 and at 25 deg.C

The supporting weight of evidence study of read across chemical benzyl acetate (CAS no. 140-11-4) was done from authoritative database HSDB (Hazardous Substance Databank, 2017). The BCF Value estimated was 18 dimensionless by using a log Kow of 1.96 and a regression-derived equation.

On the basis of above results for target chemicalpentyl 2-phenyl acetate(from EPI suite, ACD labs, Sci Finder database and CompTox Chemistry Dashboard 2017) and for its read across chemical (From HSDB) it can be concluded that the BCF value of test substancepentyl2- phenylacetate ranges from 27-758 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical pentyl 2-phenylacetate is expected to be non-bioaccumulative in the food chain.