N,N-diethyl-3-oxobutyramide

Endpoint summary

Description of key information

Hydrolysis

In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance N,N-Diethyl-3-oxobutyramide is readily biodegradable.

Biodegradation in water

Estimation Programs Interface Suite was run to predict the biodegradation potential of the test compound N,N-Diethyl-3-oxobutyramide  (CAS no. 2235 -46 -3) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical N,N-Diethyl-3-oxobutyramide is expected to be readily biodegradable.

Biodegradation in water and sediment

Estimation Programs Interface prediction model was run to predict the half-life in water and sediment for the test compoundN,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -8). If released in to the environment, 30.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period ofN,N-Diethyl-3-oxobutyramidein water is estimated to be 15 days (360  hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period ofN,N-Diethyl-3-oxobutyramidein sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0688%), indicates thatN,N-Diethyl-3-oxobutyramideis not persistent in sediment.

Biodegradation in soil

The half-life period of N,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 69.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of N,N-Diethyl-3-oxobutyramide in soil is estimated to be 30 days (720 hrs). Based on this half-life value of N,N-Diethyl-3-oxobutyramide, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

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.

Adsorption

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical N,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3). The soil adsorption coefficient i.e Koc value of N,N-Diethyl-3-oxobutyramide was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance  N,N-Diethyl-3-oxobutyramide has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Additional information

Hydrolysis

In accordance with column 2 of Annex VIII of the REACH regulation, testing for this endpoint is scientifically not necessary and does not need to be conducted since the substance N,N-Diethyl-3-oxobutyramide is readily biodegradable.

Biodegradation in water

Predicted data for the target compound N,N-Diethyl-3-oxobutyramide (CAS No. 2235-46-3) and various supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction using the Estimation Programs Interface Suite, the biodegradation potential of the test compound N,N-Diethyl-3-oxobutyramide  (CAS no. 2235 -46 -3) in the presence of mixed populations of environmental microorganisms was estimated. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical N,N-Diethyl-3-oxobutyramide is expected to be readily biodegradable.

 

In a supporting weight of evidence study from peer reviewed journal (JA Weeks, et. al., 2011) for the test chemical, biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance. The study was performed according to OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test) under aerobic conditions at a temperature of 20 to 23°C and pH 7.3, respectively. Activated sludge (non-adapted) was used as a test inoculums for the study. Sodium benzoate was used as a reference substance for the study. Reference substance sodium benzoate reached 94.8% degradation by using CO2 evolution parameter. Thus, indicating that the activated sludge inoculum used in this study was suitably active. The percentage degradation of test substance was determined to be 83.8% by CO2 evolution parameter in 28 days.10 day window criteria of the test chemical is fulfilled. Thus, based on percentage degradation, test chemnical is considered to be readily biodegradable in nature.

 

For the test chemical,biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (from authoritative databases and secondary source, 2018). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) and other guideline "Biodegradation test of chemical substance by microorganisms etc." under aerobic conditions. Activated sludge (non-adapted) was used as a test inoculums for the study. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of test substance was determined to be 83, 100 and 95% by BOD, GC and TOC removal parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.

 

Another biodegradation study from authoritative database (HSDB, 2017) was conducted for 20 days for evaluating the percentage biodegradability of test substance. The study was performed under aerobic conditions at a temperature of 20°C.Settled sewage seed was used as a test inoculums for the study. The percentage degradation of test substance was determined to 5.6, 40, 62.8 and 69.6% by BOD parameter after 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemical N,N-Diethyl-3-oxobutyramide (from modelling database, 2017), it can be concluded that the test substance N,N-Diethyl-3-oxobutyramide can be expected to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface prediction model was run to predict the half-life in water and sediment for the test compoundN,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -8). If released in to the environment, 30.6% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period ofN,N-Diethyl-3-oxobutyramidein water is estimated to be 15 days (360  hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period ofN,N-Diethyl-3-oxobutyramidein sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.0688%), indicates thatN,N-Diethyl-3-oxobutyramideis not persistent in sediment.

Biodegradation in soil

The half-life period of N,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 69.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of N,N-Diethyl-3-oxobutyramide in soil is estimated to be 30 days (720 hrs). Based on this half-life value of N,N-Diethyl-3-oxobutyramide, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

On the basis of available information, the test substance N,N-Diethyl-3-oxobutyramide can be considered to be readily biodegradable in nature.

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.

Adsorption

Various predicted data for the target compound N,N-Diethyl-3-oxobutyramide (CAS No. 2235-46-3) and supporting weight of evidence study for its structurally and functionally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical N,N-Diethyl-3-oxo butyramide (CAS No. 2235 -46 -3). The soil adsorption coefficient i.e Koc value of N,N-Diethyl-3-oxobutyramide was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N,N-Diethyl-3-oxobutyramide has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance N,N-Diethyl-3-oxobutyramide (CAS no. 2235 -46 -3) was estimated using Adsorption Coefficient module program as Koc 26.3, 26.4, 26.3, 25.5, 19.5, 5.86 and 1 at pH range 0, 1-8, 9, 10, 11, 12, 13-14, respectively (logKoc value ranges from 0 to 1.4 ± 1.0, respectively) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). This Koc value indicates that the substance N,N-Diethyl-3 -oxobutyramide has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017),Soil Adsorption Coefficient i.e Koc value of test substance N,N-Diethyl-3-oxobutyramide (CAS no. 2235 -46 -3) was estimated. The adsorption coefficient (Koc) value of test substance N,N-Diethyl-3-oxobutyramide was estimated to be 32.61 (Log Koc = 1.5133) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the substance   N,N-Diethyl-3-oxobutyramide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicalN,N-Diethyl-3-oxobutyramide (CAS No. 2235 -46 -3)was estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of N,N-Diethyl-3-oxobutyramide was estimated to be 31.8, 31.7 and 30.7 at pH range 1-8, 9 and 10, respectively (logKoc ranges from 1.487 to 1.502) (at 25 deg C). This Koc value (logKoc = 1.502 at pH 7.0) indicates that the substance N,N-Diethyl-3-oxobutyramide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

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 adsorption coefficient i.e KOC for test substance N,N-Diethyl-3-oxobutyramide was estimated to be 32 L/kg (log Koc = 1.505).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance N,N-Diethyl-3-oxobutyramide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (2017) for the test item, adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a logKow of 0.40 and regression derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 39 (Log Koc = 1.591). This Koc value indicates that the test substance has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

For the test chemical, adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (authoritative database, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 115 (Log Koc = 2.06). This Koc value indicates that test substance has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemical N,N-Diethyl-3-oxobutyramide (from modelling databases,2017), it can be concluded that the Koc value of test substance N,N-Diethyl-3-oxobutyramide was estimated to be 10 to 32.61, indicating that the test chemical N,N-Diethyl-3-oxobutyramide has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.