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EC number: 203-344-1 | CAS number: 105-90-8
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 (2E)-3,7 -dimethylocta-2,6 -dien-1 -yl propanoate (CAS No. 105 -90 -8). The bioconcentration factor (BCF) of (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 878.8 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic / sediment
Various predicted data for the target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (CAS No. 105-90-8) 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 theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (CAS No. 105 -90 -8). The bioconcentration factor (BCF) of (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 878.8 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 1 -14) of the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (CAS no. 105 -90 -8) was estimated to be 1963.
Bioconcentration Factor (BCF) of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 903.14 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 (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate (CAS No. 105 -90 -8). The bioconcentration factor (BCF) of (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 1330 (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 (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate was estimated to be 46.1 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate is non-bioaccumulative in nature.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate (CAS no. 105-87-3), bioaccumulation experiment in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate. The bioaccumulation factor (BCF) value was calculated using a log Kow of 4.04 and a regression equation. The estimated BCF (bioaccumulation factor) value of (2E)-3,7 -dimethylocta-2,6 -dien-1 -yl acetate in fish was determined to be 260 dimensionless.
On the basis of above results for target chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl 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(2E)-3,7-dimethylocta-2,6-dien-1-yl propanoateranges from 46.1 – 1963 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl propanoateis not expected to bioaccumulate in the food chain.
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