Registration Dossier
Registration Dossier
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EC number: 225-895-7 | CAS number: 5137-52-0
Endpoint summary
Administrative data
Description of key information
Bioaccumulation in aqatic /sediments:
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.
Additional information
Bioaccumulation in aqatic /sediments:
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.
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