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Bioaccumulation: aquatic/sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.

Additional information

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound 2-phenylethyl 2-hydroxybenzoate (CAS No. 87-22-9) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 685 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF of the test substance 2-phenylethyl 2-hydroxybenzoate (CAS no. 87 -22 -9) was estimated to be 1013, 1012, 1005, 936, 558, 111, 13.0, 1.95 and approx, 1 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11 and 12-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical 2-phenylethyl 2-hydroxybenzoate was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-phenyl ethyl 2-hydroxybenzoate was estimated to be 1466.90 and 1220.58 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (2-phenylethyl 2-hydroxybenzoate (CAS No. 87 -22 -9). The bioconcentration factor (BCF) of 2-phenylethyl 2-hydroxybenzoate was estimated to be 1560, 1540, 1440, 857, 171 and 19.9 at pH range 1-5, 6, 7, 8, 9 and 10, respectively (at 25 deg C).

 

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 2-hydroxybenzoate was estimated to be 16.6 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-phenylethyl 2-hydroxybenzoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Acetic acid, phenylmethyl ester (CAS no.140-11-4), the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Acetic acid, phenylmethyl. 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.

 

For the read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester (CAS no. 85-68-7), bioaccumulation study was conducted in test organism bluegill sunfish for determining the BCF (bioaccumulation factor) value of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester. Bluegill sunfish (Lepomis macrochirus) was used as a test organism. The study was performed for a period of 21 days using radiolabeled C14 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester as a test chemical. The measured BCF (bioaccumulation factor) of read across chemical 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester in Bluegill sunfish (Lepomis macrochirus) was determined to be 663 and 772 dimensionless, respectively.

 

On the basis of above results for target chemical 2-phenylethyl 2-hydroxybenzoate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance 2-phenylethyl 2-hydroxy benzoate ranges from 1 –1560 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-phenylethyl 2-hydroxybenzoate is not expected to bioaccumulate in the food chain.