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Hydrolysis

On the basis of the experimental studies of the structurally and functionally similar read across chemical and applying the weight of evidence approach, the hydrolysis half-life value of the test chemical Diphenyl acetonitrile can be expected to be > 5 days at pH 4, 7 and 9 & at a temperature of 50⁰C, respectively or 6 years & 211 days at pH 7 and 8, respectively.

Biodegradation in water

Estimation Programs Interface Suite was run to predict the biodegradation potential of the test compound Diphenyl acetonitrile (CAS no. 86 -29 -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 Diphenyl acetonitrile is expected to be not 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 compound Diphenyl acetonitrile (CAS No. 86 -29 -3). If released in to the environment, 14.3% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Diphenyl acetonitrile 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 Diphenyl acetonitrile 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 6% (i.e, reported as 5.21%), indicates that Diphenyl acetonitrile is not persistent in sediment.

 

Biodegradation in soil

The half-life period of Diphenyl acetonitrile (CAS No. 86 -29 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 80% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Diphenyl acetonitrile in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of Diphenyl acetonitrile, 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 was used to predict the bioconcentration factor (BCF) of test chemical Diphenyl acetonitrile (CAS No. 86 -29 -3). The bioconcentration factor (BCF) of Diphenyl acetonitrile was estimated to be 59.72 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical Diphenyl acetonitrile is not expected to bioaccumulate in the food chain.

Adsorption / desorption

The adsorption coefficient Koc in soil and in sewage sludge of test chemical diphenyl acetonitrile (CAS No. 86-29-3) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals (Experimental study report, 2018). The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with mobile phase up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.85. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5 -Dichloroaniline, 4 -nitrophenol, 2 - nitrophenol, 2 -nitrobenzamide, 3-nitrobenzamide, Nitrobenzene, 4 -Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3 -trichlorobenzene, Pentachlorophenol, Phenol, N,Ndimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT having Koc value ranging from 1.25 to 5.63. The Log Koc value of test chemical diphenyl acetonitrile was determined to be 3.074±0.000 at 25°C. This log Koc value indicates that the substance diphenyl acetonitrile has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

Additional information

Hydrolysis

Data available for the structurally and functionally similar read across chemicals has been reviewed to determine the half-life of the test chemical Diphenyl acetonitrile. The studies are as mentioned below:

 

The half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant of test chemical was determined to be 0.038 L/mol-sec with a corresponding half-lives of 6 yrs and 211 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that test chemical is not hydrolysable.

 

The half-life of the test chemical was determined at different pH range. The study was performed according to OECD Guideline 111 (Hydrolysis as a Function of pH) at a temperature of 50°C and pH of 4, 7 and 9, respectively. The average percentage recovery of the test chemical after 5 days was determined to be 96.5, 97.5 and 98.6% at pH 4, 7 and 9, respectively. As no hydrolysis of test chemical was observed for a period of 5 days, the half-lives was determined to be > 5 days at pH 4, 7 and 9 & at a temperature of 50⁰C, respectively. Based on the half-life values, it is concluded that test chemical is not hydrolysable.

 

On the basis of the experimental studies of the structurally and functionally similar read across chemical and applying the weight of evidence approach, the hydrolysis half-life value of the test chemical Diphenyl acetonitrile can be expected to be > 5 days at pH 4, 7 and 9 & at a temperature of 50⁰C, respectively or 6 years & 211 days at pH 7 and 8, respectively.

Biodegradation in water

Predicted data for the target compound Diphenyl acetonitrile (CAS No. 86-29-3) 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 Diphenyl acetonitrile (CAS no. 86 -29 -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 Diphenyl acetonitrile is expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (2018) for the test chemical,biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of test substance. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) 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 0% by BOD and GC parameter in 14 days. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.

 

In an additional study,the test chemical was subjected to biodegradation test by taking activated sludge as inoculums at 30 mg/L concentration (J-CHECK, 2017). Biodegradation was analysed by using three parameter namely BOD, GC and UV-Vis. The initial concentration of test chemical was 100 mg/L. The test chemical showed 0% biodegradability by BOD parameter 6.5 % by GC parameter and 5.0 % by UV-Vis parameter by using activated sludge as inoculum in 14 days. On the basis of percent biodegradability it is concluded that test chemical is not readily biodegradable.

 

For the test chemical,biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (authoritative database J-CHECK and EnviChem, 2016). 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 1 and 19% by BOD and HPLC parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical Diphenyl acetonitrile (from modelling database, 2018), it can be concluded that the test substance Diphenyl acetonitrile can be expected to be not 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 compound Diphenyl acetonitrile (CAS No. 86 -29 -3). If released in to the environment, 14.3% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Diphenyl acetonitrile 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 Diphenyl acetonitrile 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 6% (i.e, reported as 5.21%), indicates that Diphenyl acetonitrile is not persistent in sediment.

 

Biodegradation in soil

The half-life period of Diphenyl acetonitrile (CAS No. 86 -29 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 80% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Diphenyl acetonitrile in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of Diphenyl acetonitrile, 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 Diphenyl acetonitrile can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound Diphenyl acetonitrile (CAS No. 86-29-3) and supporting weight of evidence studies for its structurally 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 Diphenyl acetonitrile (CAS No. 86 -29 -3). The bioconcentration factor (BCF) of Diphenyl acetonitrile was estimated to be 59.72 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) over the entire pH scale (i.e, at pH 1 -14) of the test substance Diphenyl acetonitrile (CAS no. 86 -89 -3) was estimated to be 189.

 

Bioconcentration Factor (BCF) of test chemical Diphenyl acetonitrile (CAS no. 86 -29 -3) was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test substance Diphenyl acetonitrile was estimated to be 202.84 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 Diphenyl acetonitrile (CAS No. 86 -29 -3). The bioconcentration factor (BCF) of Diphenyl acetonitrile was estimated to be 48.0 at pH range 1-10, 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 Diphenyl acetonitrile was estimated to be 206 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 was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 1.56 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 9 dimensionless.

 

For the test chemical, 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 1.56 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 5 dimensionless.

 

Additional bioaccumulation study was conducted on test organism Cyprinus carpio for 8 weeks for evaluating the bioconcentration factor (BCF value) of test chemical. The study was performed according to “OECD Guideline 305 C (Bioaccumulation: Test for the Degree of Bioconcentration in Fish)” and 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 was prepared in HCO-40.Test chemical nominal conc. used for the study was 0.2mg/land 0.02 mg/l, respectively. Analytical method involve the recovery ratio: Test water: 98.3 %, Fish : 96.7 %, - Limit of quantitation : Test water : 1st concentration area : 6.8 ng/mL, 2nd concentration area : 0.68 ng/mL, Fish : 9.2 ng/g. Range finding study involve the LC50 (48h) 37.4 mg/l on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be4.2% at the start of exposure. The bioconcentration factor (BCF value) of test chemical on Cyprinus carpio was determined to be in the range of 34-77 L/Kg at a conc. of 0.2 mg/l and 34-89 L/Kg at a conc. of 0.02 mg/l, respectively.

 

On the basis of above results for target chemical Diphenyl acetonitrile (from modelling databases,2017), it can be concluded that the BCF value of test substance Diphenyl acetonitrile ranges from 48 –206 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Diphenyl acetonitrile is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Experimental study for the target compound Diphenyl acetonitrile (CAS No. 86-29-3) and supporting study for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In an experimental key study for the test chemical Diphenyl acetonitrile (CAS No. 86-29-3) from study report (2018), the adsorption coefficient Koc in soil and in sewage sludge of test chemical diphenyl acetonitrile (CAS No. 86-29-3) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The solutions of the test substance and reference substances were prepared in appropriate solvents. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with mobile phase up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.85. Each of the reference substance and test substance were analysed by HPLC at 210 nm. After equilibration of the HPLC system, Urea was injected first, the reference substances were injected in duplicate, followed by the test chemical solution in duplicate. Reference substances were injected again after test sample, no change in retention time of reference substances was observed. Retention time tR were measured, averaged and the decimal logarithms of the capacity factors k were calculated. The graph was plotted between log Koc versus log k(Annex - 2).The linear regression parameter of the relationship log Koc vs log k were also calculated from the data obtained with calibration samples and therewith, log Koc of the test substance was determined from its measured capacity factor. The reference substances were chosen according to estimated Koc range of the test substance and generalized calibration graph was prepared. The reference substances were Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline, 2,5 -Dichloroaniline, 4 -nitrophenol, 2 - nitrophenol, 2 -nitrobenzamide, 3-nitrobenzamide, Nitrobenzene, 4 -Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3 -trichlorobenzene, Pentachlorophenol, Phenol, N,Ndimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT having Koc value ranging from 1.25 to 5.63. The Log Koc value of test chemical diphenyl acetonitrile was determined to be 3.074±0.000 at 25°C.

 

In a supporting study from authoritative databases (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 3.50 and a regression derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 1900 (Log Koc = 3.278).

 

On the basis of above overall results for target chemical Diphenyl acetonitrile (from experimental study report,2018), it can be concluded that the Koc value of test substance Diphenyl acetonitrile was determined to be 3.074 at 25°C, respectively, indicating that the test chemical Diphenyl acetonitrile has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.