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EC number: 219-307-8 | CAS number: 2408-20-0
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: Aquatic / sediment:
Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-Propenyl Propanoate is non bioaccumulative in food chain.
Additional information
Bioaccumulation: Aquatic / sediment :
Predicted data from five different sources for the target compound 2-Propenyl Propanoate (CAS No. 2408-20-0) and supporting weight of evidence studies for its read across substances were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done by using BCFBAF Program (v3.00) model of EPI suite ( Estimation Program Interface,2017) the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c
Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development / I-lab predictive module (2017) Bio-concentration Factor at range pH 1-14 of the chemical 2-Propenyl Propanoate (CAS no.2408 -20 -0) estimated to be 8.50 dimensionless.
Next prediction done by using Scifinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical 2-Propenyl Propanoate (CAS No: 2408-20-0) was predicted in aquatic organisms by at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 2-Propenyl Propanoate at pH 1-10 and temperature 25 °C was estimated to be 9.67 dimensionless.
Another prediction done by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry 2017 the Bioconcentration factor (BCF) for test chemical 2-Propenyl Propanoate (CAS No: 2408-20-0) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 2-Propenyl Propanoate at pH 5.5 and pH 7.4 was estimated to be 10.01 dimensionless.
Last prediction done 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-Propenyl Propanoate (CAS no.2408-20-0) was estimated to be 3.26 dimensionless it is based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database Hazardous Substance Data bank (HSDB, 2017) of read across chemical Ethyl Propanoate (CAS no. 105-37-3) BCF value estimated was 1.7 dimensionless by using log Kow of 1.21 and regression derived equation.
In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017) of read across chemical Allyl Acetate(CAS no. 591-87-7) BCF value estimated was 3.2 dimensionless by using log Kow of 0.97 and regression derived equation.
On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) (from EPI suite, ACD lab, Scifinder, Chemspider and CompTox Chemistry Dashboard, 2017) and for its read across substances (from authoritative database HSDB 2017) , it can be concluded that the BCF value of test substance 2-Propenyl Propanoate ranges from 1.7 to 6.241 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-Propenyl Propanoate is expected to be non-bioaccumulative in the food chain.
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