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EC number: 203-223-3 | CAS number: 104-65-4
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic /sediments:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for(2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) is 15.31 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3-phenylprop-2-en-1-yl formate is non bioaccumulative in food chain.
Additional information
Bioaccumulation: aquatic /sediments:
Various predicted data for the target compound(2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4)and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:
In first weight of evidence study bio concentration factor (BCF) value was estimated by using BCFBAF Program (v3.00) model of EPI suite (2017). The estimated BCF value for test chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) was 15.31 L/kg wet-wt at 25 deg.
Another prediction was done by using Bio-concentration Factor (v12.1.0.50374) module ofACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) and bio-concentration Factor at range pH 1-14 of the chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS no.104 -65 -4) was estimated to be 25.2 dimensionless.
Next prediction was done by using SciFinder database ofAmerican Chemical Society (ACS, 2017) and the Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl formate at pH 1-10 and temperature 25 °C was estimated to be 23.3 dimensionless.
Another prediction was 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 (2E)-3-phenylprop-2-en-1-yl formate (CAS no.104 -65 -4) was estimated to be 13.5 dimensionless. The predicted BCF result was based on the 5 OECD principles.
One more prediction was done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (ACS, 2017) and Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS No: 104-65-4) was estimated in aquatic organisms at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl formate at pH 5.5 and pH 7.4 was estimated to be 34.12 dimensionless.
In supporting weight of evidence study the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (2E)-3 -phenylprop-2 -enal (CAS no. 104 -55 -2) from authoritative database ( HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.9 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-3 -phenylprop-2 -enal was determined to be 8 dimensionless.
Another supporting weight of evidence study done from same source as mentioned above ( HSDB, 2017) and the BCF (bioaccumulation factor) value of read across chemical (2E)-2 -(phenylmethylidene)heptanal (CAS no. 122-40-7) was determined. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.07 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-2 -(phenylmethylidene)heptanal was determined to be 586 dimensionless.
On the basis of above results for target chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4)(from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance(2E)-3-phenylprop-2-en-1-yl formate ranges from 13.5 to 34.12 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical(2E)-3-phenylprop-2-en-1-yl formateis expected to be nonbioaccumulative in the food chain.
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