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EC number: 203-322-1 | CAS number: 105-68-0
Endpoint summary
Administrative data
Description of key information
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-Methylbutyl propanoate (CAS No. 105 -68 -0). The bioconcentration factor (BCF) of 3 -Methylbutyl propanoate was estimated to be 30.54 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 3-Methylbutyl propanoate is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic/sediment
Various predicted data for the target compound 3-Methylbutyl propanoate (CAS No. 105-68-0) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In aprediction done using the BCFBAF Program (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 3-Methylbutyl propanoate (CAS No. 105 -68 -0). The bioconcentration factor (BCF) of 3 -Methylbutyl propanoate was estimated to be 30.54 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), theBCF over the entire pH scale (pH 0 -14) of the test substance 3-Methylbutyl propanoate (CAS no. 105 -60 -8) was estimated to be 60.8.
Bioconcentration Factor (BCF) of test chemical 3-Methylbutyl propanoate (CAS no. 105 -68 -0) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 3-Methylbutyl propanoate was estimated to be 40.51 at both pH 5.5 and 7.4, respectively.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 3-Methylbutyl propanoate (CAS No. 105 -68 -0). The bioconcentration factor (BCF) of 3-Methylbutyl propanoate was estimated to be 62.7 (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-Methylbutyl propanoate was estimated to be 6.10 dimensionless. The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-Methylbutyl propanoate is non-bioaccumulative in nature.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 3-methyl-1-butyl acetate (CAS no. 123-92-2), bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 3 -methyl-1-butyl acetate. The bioaccumulation factor (BCF) value was calculated using a log Kow of 2.25 and a regression equation. The estimated BCF (bioaccumulation factor) value of 3-methyl-1-butyl acetate in fish was determined to be 14 dimensionless.
For the read across chemical Ethyl propanoate (CAS no. 105-37-3), the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across substance Ethyl propanoate. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.21 and a regression equation. The estimated BCF (bioaccumulation factor) value of Ethyl propanoate was determined to be 1.7 dimensionless.
On the basis of above results for target chemical 3-Methylbutyl propanoate (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the BCF value of test substance 3-Methylbutyl propanoate ranges from 6.10 – 60.8 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-Methylbutyl propanoate is not expected to bioaccumulate in the food chain.
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