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EC number: 216-904-5 | CAS number: 1694-31-1
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic / sediment
BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic / sediment
Various predicted data for the target compound tert-Butyl 3-oxobutanoate (CAS No. 1694-31-1) and supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).
In an another prediction done by using Bio-concentration Factor module Bio-concentration Factor (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) of the test substance tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated to be 6.98, 6.97, 6.85, 5.84, 2.37 and 1 at pH range 0-7, 8, 9, 10, 11 and 12-14, respectively.
Bioconcentration Factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test substance tert-Butyl 3-oxobutanoate was estimated to be 4.87 at pH both 5.5 and 7.4, respectively.
Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 4.27, 4.26, 4.18 and 3.57 at pH range 1-7, 8, 9 and 10 respectively (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 tert-Butyl 3-oxobutanoate was estimated to be 2.64 dimensionless . The predicted BCF result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative databases (2017) for the test item, the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 0.40 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 3.2 dimensionless.
For the test chemical,the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of -0.69 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 3.1 dimensionless.
On the basis of above results for target chemicaltert-Butyl 3-oxobutanoate(from modelling databases,2017), it can be concluded that the BCF value of test substance tert-Butyl 3-oxobutanoate ranges from 2.64 –6.98 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate is not expected to bioaccumulate in the food chain.
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