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EC number: 244-034-6 | CAS number: 20780-49-8
Endpoint summary
Administrative data
Description of key information
Hydrolysis
HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 2.142 yrs and 78.232 days at pH 7.0 and 8.0 (at 25ᵒC) respectively.
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, 27.5% 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 0.542%), 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, 65.8% 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 (720 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 (2018) was used to predict the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 540 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 503 L/kg (log Koc=2.7016) 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
HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 2.142 yrs and 78.232 days at pH 7.0 and 8.0 (at 25ᵒC) respectively.
Hydrolysis endpoint can also be considered for waiveras per 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 test chemical is readily biodegradable.
Biodegradation in water
Predicted data of the test chemical and various supporting weight of evidence studies for its structurally similar read across chemical were reviewed for the biodegradation end point which are summarized as below:
In a prediction done 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 (2017), biodegradation experiment was conducted for 20 days for evaluating the percentage biodegradability of test chemical. The study was performed under aerobic conditions. Sewage (domestic, non-adapted) was used as a test inoculums for the study. The percentage degradation of test chemical was determined to be 20%, 87%, 62% and 69% by BOD parameter in 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.
Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test chemical (HSDB, 2017). The study was performed in accordance with OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test) under aerobic conditions. The percentage degradation of test chemical was determined to be 98 and 83% by O2 consumption and BOD 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 of test chemical, it can be concluded that the test chemical can be considered 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, 27.5% 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 0.542%), 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, 65.8% 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 (720 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
Various predicted data of the test chemical and supporting weight of evidence study for its structurally similar read across substance 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 540 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)), the Bio-concentration Factor of the test chemical was estimated to be 1817 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 1679.97 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. The bioconcentration factor (BCF) of test chemical was estimated to be 1690 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 89.2 dimensionless . The predicted BCF result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (2017) for the test chemical, 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 2.7 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of test chemical was determined to be 66 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 upto 1817, 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 study for its structurally 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. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 503 L/kg (log Koc=2.7016) 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.
The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module program as Koc 7493 (logKoc = 3.9 ± 1.0) at pH range 1-14, respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). The logKoc 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 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 7083.85 (Log Koc = 3.85) at both pH 5.5 and 7.4, respectively. 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.
Additional soil adsorption coefficient i.e Koc value of test chemicalwas estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 7110 (logKoc = 3.85) at pH range 1-10, respectively (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.
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 713 L/kg (log Koc = 2.853).The predicted KOC result based on the 5 OECD principles. 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.
In a supporting weight of evidence study from study report (2016) for the test chemical,the adsorption coefficient Koc in soil and in sewage sludge of test chemical 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 50mg of test item and diluted with mobile phase up to 100ml. Thus, the test solution concentration was 500mg/l. The pH of test substance was 5.79. 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 structural similarity with the test substance and calibration graph was prepared. The reference substances werep Toluamide, aniline, n methyl aniline, nitrobenzene, 2 nitro phenol, 2,5 Dichloroanilineand 1,2,3 Trichlorobenzene having Koc value ranging from 1.78 to 3.16. The Log Koc value of test chemical was determined to be 3.266 ± 0.00 dimensionless at 25°C.This log Koc value indicates that the substance 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. The adsorption coefficient (Koc) value was calculated using a logKow of 2.71 and a regression derived equation. The adsorption coefficient (Koc) value of test chemical was estimated to be 700 dimensionless (Log Koc = 2.845). 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 2.7 to 3.9, 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
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