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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 3 -(2,2 -dichloroethenyl)-2,2 -dimethylcyclopropane-1 -carbonyl chloride(CAS No. 52314 -67 -7). The bioconcentration factor (BCF) of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 33.57 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-(2,2-dichloroethenyl) -2,2 -dimethylcyclopropane-1-carbonyl chloride  is not expected to bioaccumulate in the food chain.

Additional information

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No. 52314-67-7) were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using theBCFBAF Program (v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 33.57 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), the BCF over the entire pH scale (pH 0 -14) of the test substance 3 -(2,2 -dichloroethenyl)-2,2 -dimethyl cyclopropane-1 -carbonyl chloride (CAS no. 52314 -67 -7) was estimated to be 181.

 

Bioconcentration Factor (BCF) of test chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 280.12 at both pH 5.5 and 7.4, respectively.

 

SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclo propane-1-carbonyl chloride (CAS No. 52314 -67 -7). The bioconcentration factor (BCF) of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 131 (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 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1- carbonyl chloride was estimated to be 22.7 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is non-bioaccumulative in nature.

 

On the basis of above results for target chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017), it can be concluded that the BCF value of test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride ranges from 22.7– 280.12 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is not expected to bioaccumulate in the food chain.