5-amino-2-chlorobenzenesulphonic acid

Endpoint summary

Description of key information

Biodegradation in water

28 -days Closed Bottle test following the OECD guideline 301 D to determine the ready biodegradability of the test item 5-amino-2-chlorobenzenesulphonic acid (CAS No.88-43-7) (Experimental study report, 2018). The study was performed at a temperature of 20°C. The test system included control, test item and reference item. Polyseed were used for this study. 1 polyseed capsule were added in 500 ml D.I water and then stirred for 1 hour for proper mixing and functioning of inoculum. This gave the bacterial count as 10E7 to 10E8 CFU/ml. At the regular interval microbial plating was also performed on agar to confirm the vitality and CFU count of microorganism. The concentration of test and reference item (Sodium Benzoate) chosen for both the study was 4 mg/L, while that of inoculum was 32 ml/l . OECD mineral medium was used for the study. 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 item) was also calculated using BOD & ThOD and was determined to be 79.51%. Degradation of Sodium Benzoate exceeds 64.46 % on 7 days & 75.30 % on 14th day. The activity of the inoculum was thus verified and the test can be considered as valid.The BOD28 value of test chemical was observed to be 0.72 mgO2/mg. ThOD was calculated as 1 mgO2/mg. Accordingly, the % degradation of the test item after 28 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 72%. Based on the results, the test item, under the test conditions, was considered to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 5-amino-2-chlorobenzenesulfonic acid (CAS No. 88 -43 -7). If released in to the environment, 35% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 5-amino-2-chlorobenzenesulfonic acid 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 5-amino-2-chlorobenzenesulfonic acid 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 1% (i.e, reported as 0.0835%), indicates that 5-amino-2-chlorobenzenesulfonic acid is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 5-amino-2-chlorobenzenesulfonic acid (CAS No.88 -43 -7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 64.9% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 5-amino-2-chlorobenzenesulfonic acid in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of 5-amino-2-chlorobenzenesulfonic acid, 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 (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The bioconcentration factor (BCF) of 5-amino-2-chlorobenzenesulfonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 5-amino-2-chlorobenzenesulfonic acid is not expected to bioaccumulate in the food chain.

Adsorption/desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The estimated soil adsorption coefficient i.e Koc value of 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 5 -amino-2-chlorobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Additional information

Biodegradation in water

28 -days Closed Bottle test following the OECD guideline 301 D to determine the ready biodegradability of the test item 5-amino-2-chlorobenzenesulphonic acid (CAS No.88-43-7) (Experimental study report, 2018). The study was performed at a temperature of 20°C. The test system included control, test item and reference item. Polyseed were used for this study. 1 polyseed capsule were added in 500 ml D.I water and then stirred for 1 hour for proper mixing and functioning of inoculum. This gave the bacterial count as 10E7 to 10E8 CFU/ml. At the regular interval microbial plating was also performed on agar to confirm the vitality and CFU count of microorganism. The concentration of test and reference item (Sodium Benzoate) chosen for both the study was 4 mg/L, while that of inoculum was 32 ml/l . OECD mineral medium was used for the study. 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 item) was also calculated using BOD & ThOD and was determined to be 79.51%. Degradation of Sodium Benzoate exceeds 64.46 % on 7 days & 75.30 % on 14th day. The activity of the inoculum was thus verified and the test can be considered as valid.The BOD28 value of test chemical was observed to be 0.72 mgO2/mg. ThOD was calculated as 1 mgO2/mg. Accordingly, the % degradation of the test item after 28 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 72%. Based on the results, the test item, under the test conditions, was considered to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 5-amino-2-chlorobenzenesulfonic acid (CAS No. 88 -43 -7). If released in to the environment, 35% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 5-amino-2-chlorobenzenesulfonic acid 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 5-amino-2-chlorobenzenesulfonic acid 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 1% (i.e, reported as 0.0835%), indicates that 5-amino-2-chlorobenzenesulfonic acid is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 5-amino-2-chlorobenzenesulfonic acid (CAS No.88 -43 -7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 64.9% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 5-amino-2-chlorobenzenesulfonic acid in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of 5-amino-2-chlorobenzenesulfonic acid, 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 5-amino-2-chlorobenzenesulfonic acid can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound 5-amino-2-chlorobenzenesulfonic acid (CAS No. 88-43-7) and the supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The bioconcentration factor (BCF) of 5-amino-2-chlorobenzenesulfonic acid was estimated to be 3.162 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), the bio-concentration factor over the entire pH scale (pH 0 -14) of the test substance 5-amino-2-chlorobenzenesulfonic acid (CAS no. 88 -43 -7) was estimated to be 1.

 

Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical 5-amino-2-chlorobenzenesulfonic acid (CAS no. 88 -43 -7)(ChemSpider, 2017). The estimated bioconcentration factor (BCF) of 5-amino-2-chlorobenzenesulfonic acid was estimated to be 1 at pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical 5-amino-2-chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The estimated bioconcentration factor (BCF) of 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be 1 (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 5-amino-2-chlorobenzenesulfonic acid was estimated to be 5.36 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 5-amino-2-chlorobenzenesulfonic acid is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical sodium 2-chloro-5-nitrobenzenesulfonate (CAS no. 946-30-5),bioaccumulation experiment was conducted on test organism Cyprinus carpiofor 6 weeks for evaluating the bioconcentration factor (BCF value) of read across substance sodium 2 -chloro-5 -nitrobenzenesulfonate. 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". Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 3.0 mg/l and 0.3 mg/l (w/v), respectively. Range finding study involve the TLm (48 hr) of ≥ 1000 ppm (1000 mg/l) (w/v) on Rice fish (Oryzias latipes). The bioconcentration factor (BCF value) of substance sodium 2 -chloro-5 -nitrobenzenesulfonate on Cyprinus carpio was determined to be ≤ 0.3 L/Kg at a conc. of 3.0 mg/l and ≤ 3 L/Kg at a conc. of 0.3 mg/l, respectively.

 

For the read across chemical 2-amino-5-methylbenzene sulfonic acid (CAS no. 88-44-8) from authoritative database (J-CHECK, 2017),bioaccumulation study was conducted on test organism Cyprinus carpiofor 6 weeks for evaluating the bioconcentration factor (BCF value) of read across substance 2 -amino-5 -methylbenzene sulfonic acid (CAS no. 88 -44 -8).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". Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 2.0 mg/l and 0.2 mg/l (w/v), respectively. Range finding study involve the TLm (48 hr) of ≥ 480 ppm (480 mg/l) (w/v) on Rice fish (Oryzias latipes). The bioconcentration factor (BCF value) of substance 2 -amino-5 -methylbenzene sulfonic acid on Cyprinus carpio was determined to be ≤ 0.4 L/Kg at a conc. of 2.0 mg/l and ≤ 4 L/Kg at a conc. of 0.2 mg/l, respectively.

 

On the basis of above results for target chemical5-amino-2-chlorobenzenesulfonic acid(from EPI Suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance from J-CHECK, it can be concluded that the BCF value of test substance5-amino-2-chlorobenzenesulfonic acid ranges from 1 –5.36which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 5-amino-2-chlorobenzenesulfonic acid is not expected to bioaccumulate in the food chain.

Adsorption/desorption

Various predicted data for the target compound 5-amino-2-chlorobenzenesulfonic acid (CAS No. 88-43-7) and the supporting weight of evidence studies for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 5 -amino-2 -chlorobenzenesulfonic acid (CAS No. 88 -43 -7). The estimated soil adsorption coefficient i.e Koc value of 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 5-amino-2-chlorobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc approx. 1 (log Koc = 0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017), theSoil Adsorption Coefficient i.e Koc value of test substance 5-amino-2-chlorobenzenesulfonic acid (CAS no. 88 -43 -7) was estimated. The adsorption coefficient (Koc) value of substance 5-amino-2-chlorobenzenesulfonic acid was estimated to be 1 at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical5-amino-2-chlorobenzenesulfonic acid (CAS No. 88 -43 -7)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The estimated soil adsorption coefficient i.e Koc value of 5-amino-2-chlorobenzenesulfonic acid was estimated to be 1 (at 25 deg C).

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical sodium 4-aminobenzene-1-sulfonic acid (CAS no. 121-57-3),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4 -aminobenzene-1 -sulfonic acid. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 4-aminobenzene-1-sulfonic acid was estimated to be 10 (Log Koc = 1.0).

 

On the basis of above overall results for target chemical5-amino-2-chlorobenzenesulfonic acid(from EPI suite, ACD labs,ChemSpider and SciFinder database,2017) and for its read across substance from HSDB, it can be concluded that the Koc value of test substance5-amino-2-chlorobenzenesulfonic acid ranges from 1 – 10 indicating that the test chemical has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.