N-[3-(diethylamino)phenyl]acetamide

Endpoint summary

Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound N-[3 -(diethylamino) phenyl]acetamide (CAS No. 6375 -46 -8). The estimated half-life of N-[3-(diethylamino)phenyl]acetamide was estimated to be 3950 yrs at pH 7.0 (at 25 deg C), indicating that it is not hydrolysable.

Biodegradation in water

Biodegradability of N-[3-(diethylamino)phenyl]acetamide (CAS no. 6375 -46 -8) is predicted using QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 0.37% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical N-[3-(diethylamino)phenyl]acetamide

was estimated to be not readily biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). If released in to the environment, 19.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of N-[3-(diethylamino)phenyl]acetamide in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 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 of N-[3-(diethylamino)phenyl]acetamide in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.102%), indicates that N-[3-(diethylamino)phenyl]acetamide is not persistent in sediment.

 

Biodegradation in soil

The half-life period of N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375 -46 -8) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 80.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of N-[3 -(diethylamino)phenyl]acetamide in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of N-[3-(diethylamino)phenyl]acetamide, 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 (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375 -46 -8). The bioconcentration factor (BCF) of N-[3-(diethylamino)phenyl]acetamide was estimated to be 14.38 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-[3-(diethylamino)phenyl]acetamide is not expected to bioaccumulate in the food chain.

Adsorption/desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 68.93 L/kg (log Koc=1.8384) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Additional information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound N-[3 -(diethylamino) phenyl]acetamide (CAS No. 6375 -46 -8). The estimated half-life of N-[3-(diethylamino)phenyl]acetamide was estimated to be 3950 yrs at pH 7.0 (at 25 deg C), indicating that it is not hydrolysable.

Biodegradation in water

Various predicted data for the target compound N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375-46-8) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical N-[3-(diethylamino)phenyl]acetamide(CAS No. 6375-46-8) was estimated.Test substance undergoes 0.37% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical N-[3-(diethylamino)phenyl]acetamide was estimated to be not readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound N-[3-(diethylamino)phenyl] acetamide(CAS No. 6375-46-8) 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-[3-(diethylamino)phenyl]acetamide is expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017 and Envichem, 2014) for the read across chemical N-methyl-N-phenylacetamide (CAS no. 579-10-2),biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance N-methyl-N-phenyl acetamide. 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 substance N-methyl-N-phenylacetamide was determined to be 1 and 0% degradation by BOD, TOC removal and HPLC parameter in 28 days. Thus, based on percentage degradation, N-methyl-N-phenylacetamide is considered to be not readily biodegradable in nature.

 

Additional biodegradation study was conducted for 5 days for evaluating the percentage biodegradability of another read across substance N, N-diethylaniline (CAS no. 91-66-7) (H. Heukelekian and M. C. Rand, 1955) using standard dilution method at a temperature of 20°C. Sewage was used as a test inoculum. The 5 day BOD value of chemical N, N-diethylaniline was determined to be 0 g/g. Thus, based on this value, N, N-diethylaniline is considered to be not readily biodegradable in nature.

 

For the same read across chemical N,N-diethylaniline (CAS no. 91-66-7) from authoritative database (HSDB, 2017), biodegradation study was conducted for 5 days for evaluating the percentage biodegradability of read across substance N, N-diethylaniline. Sewage sludge was used as a test inoculum. The percentage degradation of substance N, N-diethylaniline was determined to be 5% by BOD parameter in 5 days. Thus, based on percentage degradation, N, N-diethylaniline is considered to be not readily biodegradable in nature.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical N, N-dimethylaniline (CAS no. 121-69-7), biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance N, N-dimethylaniline. 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 substance N, N-dimethylaniline was determined to be1.9, 12.3 and 0% by BOD, TOC removal and GC parameter in 14 days. Thus, based on percentage degradation, N, N-dimethylaniline is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemicalN-[3-(diethylamino)phenyl]acetamide(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, Envichem, HSDB and peer reviewed journal), it can be concluded that the test substance N-[3 -(diethylamino)phenyl] acetamide can be expected to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). If released in to the environment, 19.5% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of N-[3-(diethylamino)phenyl]acetamide in water is estimated to be 37.5 days (900 hrs). The half-life (37.5 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 of N-[3-(diethylamino)phenyl]acetamide in sediment is estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.102%), indicates that N-[3-(diethylamino)phenyl]acetamide is not persistent in sediment.

 

Biodegradation in soil

The half-life period of N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375 -46 -8) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 80.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of N-[3 -(diethylamino)phenyl]acetamide in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of N-[3-(diethylamino)phenyl]acetamide, 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-[3-(diethylamino)phenyl]acetamide can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375-46-8) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of N-[3-(diethylamino)phenyl]acetamide was estimated to be 14.38 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), the BCFover the entire pH scale (pH 0 -14) of the test substance N-[3-(diethylamino)phenyl]acetamide (CAS no. 6375 -46 -8) was estimated to be approx. 1, 1.74, 11.7, 29.9, 35.4, 36.1, 36.0 and 34.4 at pH range 0-4, 5, 6, 7, 8, 9-12, 13 and 14, respectively.

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical N-[3-(diethylamino)phenyl]acetamide (CAS no. 6375 -46 -8) (ChemSpider, 2017). The bioconcentration factor (BCF) of N-[3-(diethylamino)phenyl]acetamide was estimated to be 4.85 and 33.63 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375 -46 -8). The bioconcentration factor (BCF) of N-[3-(diethylamino)phenyl]acetamide was estimated to be 1.0 at pH range 1-4, respectively and 1.61, 10.8, 27.7, 32.8, 33.4 & 33.5 at pH 5, 6, 7, 8, 9 and 10,  respectively (at 25 deg C).

 

From CompTox Chemistry Dashboard (2017) 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-[3-(diethylamino)phenyl]acetamide (CAS no. 6375 -46 -8) was estimated to be 18.7 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance N-[3-(diethylamino)phenyl]acetamide is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017 and Envichem, 2014) for the read across chemical N-methyl-N-phenylacetamide (CAS no. 579-10-2), bioaccumulation experiment was conducted on test organism Cyprinus carpiofor 6 weeks for evaluating the bioconcentration factor (BCF value) of read across substance N-methyl-N-phenylacetamide under static conditions. 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". Cyprinus carpio was used as a test organism for the study. Details on analytical methods involve the recovery ratio: Test water: 1st concentration area : 92.4%, 2nd concentration area : 93.5%, Fish : 90.9%, Limit of detection : Fish: 0.15 ppm. Test chemical nominal conc. used for the study were1 mg/l and 0.1 mg/l (w/v), respectively. Range finding study involve the TLm (48 hr) 364 ppm (364 mg/l) (w/v) on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 4.8%.The bioconcentration factor (BCF value) of substance N-methyl-N-phenylacetamide on Cyprinus carpio was determined to be 0.37-0.74 at a conc. of 1 mg/l and ≤ 1.7 L/Kg at a conc. of 0.1 mg/l, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-methyl-N-phenylacetamide is not expected to bioaccumulate in the food chain.

 

On the basis of above results for target chemicalN-[3-(diethylamino)phenyl]acetamide (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK, 2017 and Envichem, 2014), it can be concluded that the BCF value of test substance N-[3-(diethylamino)phenyl]acetamide ranges from 1 – 36.1 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-[3-(diethylamino)phenyl]acetamide is not expected to bioaccumulate in the food chain.

Adsorption/desorption

Various predicted data for the target compound N-[3-(diethylamino)phenyl]acetamide (CAS No. 6375-46-8) were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical N-[3-(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8). The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 68.93 L/kg (log Koc=1.8384) by means of MCI method (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance N-[3-(diethylamino)phenyl]acetamide was estimated using Adsorption Coefficient module (v12.1.0.50374) programACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)as Koc 1.28, 1.42, 1.45, 1.65, 3.57, 21.9, 147, 375, 444, 453, 454, 452 and 432 at pH range 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10-12, 1,3 and 14 (log Koc value ranges from 0.1 ± 1.0 to 2.7 ± 1.0) respectively. This Koc value indicates that the test substance N-[3-(diethylamino)phenyl]acetamide has a moderate sorption to soil and therefore have slow migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemicalN-[3 -(diethylamino)phenyl] acetamide (CAS No. 6375 -46 -8)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of N-[3-(diethylamino)phenyl]acetamide was estimated to be 1.34, 1.38, 1.56, 3.38, 20.7, 139, 355, 421, 429 and 430 at pH 1, 2, 3, 4, 5, 6, 7, 8, 9 and 10, respectively (log Koc values ranges from 0.127 to 2.633) (at 25 deg C). This Koc value indicates that the substance N-[3-(diethylamino)phenyl]acetamide has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

From CompTox Chemistry Dashboard (2017) 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-[3-(diethylamino)phenyl] acetamide (CAS no. 6375 -46 -8) was estimated to be 177 L/kg (log Koc = 2.247) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance N-[3-(diethylamino)phenyl]acetamide 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 chemicalN-[3-(diethylamino)phenyl]acetamide(from EPI suite, ACD labs,SciFinder database and CompTox Chemistry Dashboard, 2017), it can be concluded that the Koc value of test substanceN-[3-(diethylamino)phenyl]acetamideranges from 1.28 - 454 indicating that the test chemical N-[3-(diethylamino)phenyl]acetamide has a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.