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EC number: 211-932-4 | CAS number: 713-95-1
Endpoint summary
Administrative data
Description of key information
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 can be expected to be ranges from 2.1 to 3.3 yrs at pH 7.0 and 78 to 121 days at pH 8.0, respectively with a hydrolysis rate constant ranging from 0.063L/mol-sec to 0.10 L/mol-sec, respectively. 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 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, 18.9% 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 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 of test chemical in 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 0.508%), 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 78.3% 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 30 days (72 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 (2018). The bioconcentration factor (BCF) of test chemical was estimated to be 102.1 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 (2018) 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 726.2 L/kg (log Koc= 2.8611) by means of MCI method (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.
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. 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 substance was determined to be 0.063L/mol-sec with a corresponding half-lives of 3.3 yrs and 121 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that test chemical is not hydrolysable.
In an another study, 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 substance was determined to be 0.10L/mol-sec with a corresponding half-lives of 2.1 yrs and 78 days at pH 7 and 8, 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 can be expected to be ranges from 2.1 to 3.3 yrs at pH 7.0 and 78 to 121 days at pH 8.0, respectively with a hydrolysis rate constant ranging from 0.063L/mol-sec to 0.10 L/mol-sec, respectively. Thus, based on this half-life value, it can be concluded that the test chemical is not hydrolysable.
Biodegradation in water
Predicted data of the test chemical and various supporting weight of evidence study 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 (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 readily biodegradable.
In a supporting weight of evidence study from authoritative database (2018) for the test chemical, biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test chemical. 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 78 and 100% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.
For the test chemical,biodegradation study was conducted for 14 days for evaluating the percentage biodegradability of test chemical (J-CHECK, 2018 and EnviChem, 2014). 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 77, 92 and 95% by BOD, TOC removal and GC parameter in 14 days. Thus, based on percentage degradation, test chemical is considered to be 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 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, 18.9% 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 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 of test chemical in 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 0.508%), 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 78.3% 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 30 days (72 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 readily biodegradable in nature.
Bioaccumulation: aquatic / sediment
Various predicted data of the test chemical 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. The bioconcentration factor (BCF) of test chemical was estimated to be 102.1 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), theBio-concentration Factor of the test chemical was estimated to be 260 at pH range 1-14, respectively.
SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 264 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 10.8 dimensionless . The predicted BCF result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the test chemical, the bioaccumulation experiment was conducted in fish for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.83 and a regression derived equation. The BCF (bioaccumulation factor) value test substance in fish was determined to be 34 dimensionless.
For the test chemical, the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017). The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 3.32 and a regression derived equation. The BCF (bioaccumulation factor) value test substance was determined to be 72 dimensionless.
On the basis of above results for test chemical, it can be concluded that the BCF value of test chemical was evaluated to be ranges from 10.8 to 264, respectively,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 of the test chemical and supporting weight of evidence studies for its structurally similar read across substance were reviewed 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. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 726.2 L/kg (log Koc= 2.8611) by means of MCI method (at 25 deg C).
The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module program as Koc 1683 (logKoc = 3.3 ± 1.0) at pH range 1-14, respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).
Additional soil adsorption coefficient i.e Koc value of test chemical was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 1880 (logKoc = 3.274) 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 adsorption coefficient i.e KOC for test chemical was estimated to be 305 L/kg (log Koc = 2.484).The predicted KOC result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (HSDB and PubChem, 2017) for the test chemical, 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).
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 logKow of 3.32 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 1500 (Log Koc = 3.2).
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 2.484 to 3.3, respectively, indicating that the test chemical has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
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