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EC number: 211-340-6 | CAS number: 638-49-3
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic/sediment
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3). The bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic/sediment
Various predicted data for the target compoundPentyl formate(CAS No. 638-49-3)and the supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of Pentyl formate was estimated to be 7.05 L/kg whole body w.w (at 25 deg C).
In an another prediction done using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance Pentyl formate (CAS no. 638 -49 -3) was estimated to be 16.2ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS no. 638 -49 -3)(ChemSpider, 2017). The estimated bioconcentration factor (BCF) of Pentyl formate was estimated to be 23.65 at pH 5.5 and 7.4, respectively.
Using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical Pentyl formate (CAS No. 638 -49 -3), the bioconcentration factor (BCF) of Pentyl formate was estimated to be 16.5 (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 Pentyl formate (CAS no. 638 -49 -3) was estimated to be 4.13 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Pentyl formate is non-bioaccumulative in nature.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl formate (CAS no. 109-94-4),the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Ethyl formate. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 0.23 and a regression derived equation. The BCF (bioaccumulation factor) value of Ethyl formate was determined to be 0.88 dimensionless.
Another bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2 -ethylhexyl acetate (CAS no. 103 -09 -3)(HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.74 and a regression derived equation. The BCF (bioaccumulation factor) value of 2 -ethylhexyl acetate was determined to be 400 dimensionless.
On the basis of above results for target chemicalPentyl formate(from EPI Suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance from HSDB, it can be concluded that the BCF value of test substancePentyl formateranges from 4.13–23.65 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Pentyl formate is not expected to bioaccumulate in the food chain.
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