N,N-diethyl-3-oxobutyramide

Endpoint summary

Description of key information

Bioaccumulation: aquatic / sediment

BCFBAF model of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical N,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3). The bioconcentration factor (BCF) of N,N-Diethyl-3-oxobutyramide 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 N,N-Diethyl-3-oxobutyramide is not expected to bioaccumulate in the food chain.

Additional information

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound N,N-Diethyl-3-oxobutyramide (CAS No. 2235-46-3) 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 aprediction done using theBCFBAF Programof Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical N,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3). The bioconcentration factor (BCF) of N,N-Diethyl-3-oxobutyramide 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 N,N-Diethyl-3-oxobutyramide is not expected to bioaccumulate in the food chain.

 

In an another prediction done byUsing Bio-concentration Factor module Bio-concentration Factor over the entire pH scale (i.e, at pH 1 -14) of the test substance N,N-Diethyl-3-oxobutyramide (CAS no. 2235 -46 -3) was estimated to be 1. This value indicates that the test substance N,N-Diethyl-3-oxobutyramide was considered to be non-accumulative in aquatic organisms.

 

Bioconcentration Factor (BCF) of test chemical N,N-Diethyl-3-oxobutyramide was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test substance N,N-Diethyl-3-oxobutyramide was estimated to be 1 at pH both 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N,N-Diethyl-3-oxobutyramide is not expected to bioaccumulate in the food chain.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical N,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3). The bioconcentration factor (BCF) of N,N-Diethyl-3-oxobutyramide was estimated to be 1 at pH range 1-10, respectively (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical N,N-Diethyl-3-oxobutyramide is not expected to bioaccumulate in the food chain.

 

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 N,N-Diethyl-3-oxobutyramide was estimated to be 2.11 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance N,N-Diethyl-3-oxobutyramide is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (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, which does not exceed the bioconcentration threshold of 2000, indicating that test chemical is considered to be non-accumulative in aquatic organisms.

 

For the test chemical (authoritative database, 2018),bioaccumulation study was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of test chemical. The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study was 0.5mg/land 0.05 mg/l, respectively. Analytical method involve therecovery ratio: Test water: 1st concentration area : 97.7 %, 2nd concentration area : 95.8 %, Fish : 80.0 %, - Limit of detection : Test water : 1st concentration area : 0.034 ppm, 2nd concentration area : 0.0034 ppm, Fish : 0.13 ppm.Range finding study involve the TLm(48h) 100 ppm (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be4.9%. The bioconcentration factor (BCF value) of test substance on Cyprinus carpio was determined to be in the range of 0.8-2.4 L/Kg at a conc. of 0.5 mg/l and ≤ 2.4 L/Kg at a conc. of 0.05 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that test chemical is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemical N,N-Diethyl-3-oxobutyramide (from modelling databases,2017), it can be concluded that the BCF value of test substance N,N-Diethyl-3-oxobutyramide ranges from 1 –3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N,N-Diethyl-3-oxobutyramideis not expected to bioaccumulate in the food chain.