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EC number: 202-336-5 | CAS number: 94-47-3
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic / sediment
BCFBAF model (v3.01) of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 205.5 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic / sediment
Various predicted data for the test chemical and supporting weight of evidence study for its structurally similar and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF Programof Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical.The bioconcentration factor (BCF) of test chemical was estimated to be 205.5 L/kg whole body w.w (at 25 deg C).
Using Bio-concentration Factor (v12.1.0.50374) module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2018)), bio-concentration Factor over the entire pH scale (pH 1 -14) of the test chemical was estimated to be 947.
Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database (2018).The bioconcentration factor of test chemical was estimated to be 573.05 at both pH 5.5 and 7.4, respectively.
Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 775 (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 chemical was estimated to be 8.23 dimensionless . The predicted BCF result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database, the bioaccumulation study in aquatic organisms was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a water solubility of 59 mg/l and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 62 dimensionless.
For the test chemical, the bioaccumulation study in aquatic organism was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated logKow of 3.06 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 46 dimensionless.
On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be ranges from 3.06 to 947, respectivelywhich does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
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