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Environmental fate & pathways

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Bioaccumulation in aquatic and sediment

The BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Test chemical is 158.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical is not expected to bio accumulate in the aquatic environment.

Additional information

Bioaccumulation in aquatic and sediment

Various predicted data for the test chemical and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

The BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for Test chemical is 158.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that the test chemical is not expected to bio accumulate in the aquatic environment.

 

In another prediction done using Bio-concentration Factor (v12.1.0.50374)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module Bio-concentration Factor over the entire pH scale of the 2-phenylethyl benzoate estimated to be 947 dimensionless.

 

Another predicted data was estimated using Sci Finder database ( American Chemical Society (ACS), 2017) The Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms at pH 1-10 and temperature 25 °C was 775 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 bioaccumulation i.e BCF for test substance was estimated to be 8.23 dimensionless . 

 

Using Chemspider-ACD/Phychem suite prediction model the Bioconcentration factor (BCF) for test chemical was predicted in aquatic organisms was 575.03 dimensionless at pH 5.5 and pH 7.4. at temperature 25 deg C.

 

In a supporting study from authoritative database the BCF value for the test chemical was 62 dimensionless and it is predicted from regression derived equation and water solubility 59 mg/L.

 

In another supporting study from authoritative database the BCF value for test chemical was 46 dimensionless and it is estimated by using log Kow of 3.06 and regression derived equation.

 

On the basis of above results for test chemical (from EPI suite, ACD labs, SciFinder database, CompTox Chemistry Dashboard and ChemSpider,2017) and from authoritative database HSDB, it can be concluded that the BCF value of test substance ranges from 8.23– 947 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical is not expected to bioaccumulate in the food chain.