Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-013-1 | CAS number: 102-20-5
Endpoint summary
Administrative data
Description of key information
Hydrolysis
HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 321.131 days and 32.113 days at pH 7.0 and 8.0 (at 25°C) respectively, indicating that it is not hydrolysable.
Biodegradation in water:
28-days Manometric respirometry test following the OECD guideline 301F was conducted to determine the ready biodegradability of the test chemical. The study was performed at a temperature of 20± 1°C. Mixture of domestic waste water, surface soil and soil samples was used as a test inoculum for the study. OECD mineral medium was used for the study. The test system included control, test item and reference item. The concentration of test and reference item ( Sodium Benzoate) chosen for both the study was 100 mg/L, while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference item was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test item and reference item. The % degradation of procedure control (reference substance) was also calculated using BOD & ThOD and was determined to be 227.4%. The DO depletion (mg O2/l) in control on 28th day is 19.1 mg O2/l which fulfills the control validity criteria (i.e., The DO depletion of the inoculum blank is normally 20-30 mg O2/l and should not be greater than 60 mg/l in 28 days). Degradation of Sodium acetate exceeds 168.29% after 7 days and 212.76 % after 14 days. The activity of the inoculum is thus verified and the test is considered as valid. The BOD28 value of test chemical was observed to be 0.814 mgO2/mg. ThOD was calculated as 2.53 mgO2/mg. Accordingly, the % degradation of the test chemical after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 32.17%. Based on the results, the test chemical was considered to be inherently biodegradable at 20 ± 1°C over a period of 28 days.
Biodegradation in water: simulation testing on ultimate degradation in surface in water-
Estimation Programs Interface prediction model was run to predict the half-life in water for the test chemical. If released in to the environment, 15.7% 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 was not persistent in water and the exposure risk to aquatic animals is moderate to low.
Biodegradation in sediment: simulation tests - Estimation Programs Interface prediction model was run to predict the half-life in sediment for the test chemical. The half-life period of test chemical in sediment was estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment was less than 8% (i.e, reported as 7.47%), 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. If released into the environment, 76.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil was 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 309.6 L/kg whole body w.w (at 25 °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 8182 L/kg (log Koc=3.9129) by means of MCI method (at 25 ° 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.
Additional information
Hydrolysis:
Various predicted data of the test chemical and weight of evidence studies for its structurally and functionally similar read across substance have been were reviewed for the hydrolysis end point which are summarized as below:
HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 321.131 days and 32.113 days at pH 7.0 and 8.0 (at 25°C) respectively, indicating that it is not hydrolysable.
Above study further supported by the second study from authoritative database. The half-life of the test chemical was determined using an estimated pseudo-first order hydrolysis rate constant of 0.00000021/sec at a temperature of 25°C and pH 7.0. The half-life of test chemical was determined to be 38 days at pH 7. Based on the half-life values, it is concluded that the chemical test chemical is not hydrolysable.
Similar study from authoritative database, 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 0.038L/mol-sec with a corresponding half-lives of 6 years and 211 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the test chemical is not hydrolysable.
Based on the above all studies from various sources, it is concluded that the test chemical is non hydrolysable.
Biodegradation in water:
28-days Manometric respirometry test following the OECD guideline 301F was conducted to determine the ready biodegradability of the test chemical. The study was performed at a temperature of 20± 1°C. Mixture of domestic waste water, surface soil and soil samples was used as a test inoculum for the study. OECD mineral medium was used for the study. The test system included control, test item and reference item. The concentration of test and reference item ( Sodium Benzoate) chosen for both the study was 100 mg/L, while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference item was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test item and reference item. The % degradation of procedure control (reference substance) was also calculated using BOD & ThOD and was determined to be 227.4%. The DO depletion (mg O2/l) in control on 28th day is 19.1 mg O2/l which fulfills the control validity criteria (i.e., The DO depletion of the inoculum blank is normally 20-30 mg O2/l and should not be greater than 60 mg/l in 28 days). Degradation of Sodium acetate exceeds 168.29% after 7 days and 212.76 % after 14 days. The activity of the inoculum is thus verified and the test is considered as valid. The BOD28 value of test chemical was observed to be 0.814 mgO2/mg. ThOD was calculated as 2.53 mgO2/mg. Accordingly, the % degradation of the test chemical after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 32.17%. Based on the results, the test chemical was considered to be inherently biodegradable at 20 ± 1°C over a period of 28 days.
Biodegradation in water: simulation testing on ultimate degradation in surface in water-
Estimation Programs Interface prediction model was run to predict the half-life in water for the test chemical. If released in to the environment, 15.7% 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 was not persistent in water and the exposure risk to aquatic animals is moderate to low.
Biodegradation in sediment: simulation tests - Estimation Programs Interface prediction model was run to predict the half-life in sediment for the test chemical. The half-life period of test chemical in sediment was estimated to be 337.5 days (8100 hrs). However, as the percentage release of test chemical into the sediment was less than 8% (i.e, reported as 7.47%), 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. If released into the environment, 76.1% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical in soil was 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
Various predicted data of the test chemical and supporting weight of evidence study for its structurally and functionally similar read across 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 309.6 L/kg whole body w.w (at 25 °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.
Bioconcentration Factor (BCF) of test chemical was estimated using Chemspider database. The bioconcentration factor of test chemical was estimated to be 746.06 at pH both 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is not expected to bioaccumulate in the food chain.
Another predicted data was estimated using SciFinder database (American Chemical Society (ACS) was used for predicting the bioconcentration factor (BCF) of test chemical. The bioconcentration factor (BCF) of test chemical was estimated to be 574 at pH range 1-10 respectively (at 25 °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.
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 343 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test chemical is non-bioaccumulative in nature.
In a supporting weight of evidence study from authoritative database, the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.1 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was determined to be 270 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical is considered to be non-accumulative in aquatic organisms.
Above studies further supported by this study from authoritative databases. Principle of this study was to determine the the BCF value of test chemical using a log Kow of 1.96 and a regression-derived equation. The BCF value of test chemical was determined to be 18 dimensionless by using a log Kow of 1.96 and a regression-derived equation. By this BCF value of the test chemical, it is concluded that this test chemical in non bioaccumulative in nature as this value is far less than 2000 criteria.
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 746.06, 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 chemical were reviewed for the adsorption end point which are summarized as below:
In a prediction done using the 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 8182 L/kg (log Koc=3.9129) by means of MCI method (at 25 ° 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.
Similarly the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test chemical was estimated to be 3962.17 (Log Koc = 3.597) 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.
In another prediction done by using SciFinder database (American Chemical Society (ACS), was used for predicting 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 3290 (log Koc = 3.517) at pH range 1-10, respectively (at 25 °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.
In a supporting weight of evidence study from study report, 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 8 mg of test item and diluted with MeOH up to 10 ml. Thus, the test solution concentration was 800 mg/l. The pH of test substance was 7.6.Each of the reference substance and test substance were analyzed 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. 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 2 - nitrophenol, Nitrobenzene, 4-Nitrobenzamide, N,N-dimethylbenzamide, Nmethylbenzamide, Benzamide were chosen having Koc value range from 1.239 to 2.47.The Log Koc value of test chemical was determined to be 3.624±0.002 dimensionless at 25°C. This log Koc value indicates that the substance has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
In the sixth weight of evidence study from authoritative database, the adsorption study 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 10400 (Log Koc = 4.01). 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.
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 3.517 to 4.01, respectively, indicating that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
