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Environmental fate & pathways

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Description of key information

Hydrolysis

On the basis of the experimental studies of the test chemical and applying the weight of evidence approach, the hydrolysis half-life value of the test chemical can be expected to be 44 days at pH 5.0 and it was reported to be hydrolytically stable at pH 7 & 9, respectively or 622 days at pH 4 and at a temperature of 25⁰C. Thus, based on this half-life value, it can be concluded that the test chemical is not hydrolysable.

Biodegradation in water

Estimation Programs Interface Suite (2018) was run to predict the biodegradation potential of the test chemical 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 test chemical is expected to be not readily biodegradable.

Biodegradation in water and sediment

Estimation Programs Interface (2018) prediction model was run to predict the half-life in water and sediment for the test chemical. If released in to the environment, 11.2% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical 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 test chemical 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 2% (i.e, reported as 1.71%), indicates that test chemical is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (2018). If released into the environment, 87.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical, 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. The bioconcentration factor (BCF) of test chemical was estimated to be 25.83 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Adsorption / desorption

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 2670 L/kg (log Koc= 3.4265) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligiblr to slow migration potential to ground water.

Additional information

Hydrolysis

Data available for the test chemical has been reviewed to determine the half-life of hydrolysis as a function of pH. The studies are as mentioned below:

 

The half-life of the test chemical was determined at different pH range. The study was performed at pH of 5, 7 and 9, respectively. The half-life period of test chemical was determined to be 44 days at pH 5.0 and test chemical was reported to be hydrolytically stable at pH 7 and 9, respectively. On the basis of this, test chemical is considered to be not hydrolysable.

 

In an another study, 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 25°C and pH of 4, 7 and 9, respectively. The half-life period of test chemical was determined to be 622 days at pH 4, respectively. Thus, test chemical was reported to be hydrolytically stable at pH 4 and at a temperature of 25⁰C. On the basis of this, test chemical is considered to be not hydrolysable.

 

On the basis of the experimental studies of thetest chemicaland applying the weight of evidence approach, the hydrolysis half-life value of the test chemical can be expected to be 44 days at pH 5.0 and it was reported to be hydrolytically stable at pH 7 & 9, respectively or 622 days at pH 4 and at a temperature of 25⁰C. Thus, based on this half-life value, it can be concluded that the test chemical is not hydrolysable.

Biodegradation in water

Predicted data and various experimental studies of the test chemical were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction using the Estimation Programs Interface Suite (2018), the biodegradation potential of the test chemical 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 test chemical is expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (2018),biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of test chemical. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I). Activated sludge 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 chemical was determined to be 0 and 3.4% by BOD and UV-Vis parameter in 14 days. Thus, based on percentage degradation, test chemical is considered to be not readily biodegradable in nature.

 

For the test chemical,biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test chemical. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) under aerobic conditions. Activated sludge 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 chemical was determined to be 0 and 1% by BOD and GC 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 test chemical, it can be concluded that the test chemical can be expected to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (2018) prediction model was run to predict the half-life in water and sediment for the test chemical. If released in to the environment, 11.2% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical 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 test chemical 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 2% (i.e, reported as 1.71%), indicates that test chemical is not persistent in sediment.

Biodegradation in soil

The half-life period of test chemical in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (2018). If released into the environment, 87.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical, 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 chemical can be considered to be not readily biodegradable in nature.

 

Bioaccumulation: aquatic / sediment

Various predicted data and experimental studies of the test chemical 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. The bioconcentration factor (BCF) of test chemical was estimated to be 25.83 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)), Bio-concentration Factor of the test chemical was estimated to be 14.5 dimensionless at pH range 1-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test chemical was estimated to be 382.19 at both pH 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. The bioconcentration factor (BCF) of test chemical was estimated to be 150 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 chemical was estimated to be 20 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (2018) for the test item,bioaccumulation experiment 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 was prepared in HCO-20. Test chemical nominal conc. used for the study was 0.4 mg/l and 0.04 mg/l, respectively. Analytical method involve the recovery ratio: Test water:1st concentration area : 95.6 %, 2nd concentration area : 98.8 %, Fish : 73.2 %, - Limit of detection : Fish : 0.091 ppm. Range finding study involve the TLm(48h) ≥ 100 ppm (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of test chemical on Cyprinus carpio was determined to be in the range of 0.26-4.5 L/Kg at a conc. of 0.4 mg/l and ≤ 2.5 L/Kg at a conc. of 0.04 mg/l, respectively.

 

For the test chemical, bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database HSDB and PubChem, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 2.84 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 85 dimensionless.

 

On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to beupto382.19,which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various predicted data and experimental studies of the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 2670 L/kg (log Koc=3.4265) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module as Koc 236 (logKoc = 2.4 ± 1.0) at pH range 1-14, respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). This Koc value indicates that the test chemical has a moderate sorption to soil and therefore have slow migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated. The adsorption coefficient (Koc) value of test chemical was estimated to be 2454.70 (Log Koc = 3.389) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicaltest chemicalwas estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 1260 (logKoc = 3.1) at pH range 1-10, respectively (at 25 deg C). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow 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 chemical was estimated to be 6040 L/kg (log Koc = 3.781).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow 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 structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test chemical was estimated to be 1600 (Log Koc = 3.2). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow 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 HSDB and PubChem, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 2.84 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 840 (Log Koc = 2.924). This Koc value indicates that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was estimated to be ranges from 2.4 to 3.781, respectively, indicating that the test chemical has a moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.