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Environmental fate & pathways

Endpoint summary

Administrative data

Description of key information

Stability:

Hydrolysis:

The half life of hydrolysis of test chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 297.46 days. On the basis of this half life value it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is not hydrolysable.

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% biodegradation by considering BOD as parameter and microrganisms as inoculum  in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid is not readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 2-aminotoluene-4-sulphonic acid (CAS No. 618 -03 -1). 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 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 low whereas the half-life period of test chemical 2-aminotoluene-4-sulphonic 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 test chemical 2-aminotoluene-4-sulphonic acid is not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618 -03 -1) 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 test chemical 2-aminotoluene-4-sulphonic acid in soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 2-aminotoluene-4-sulphonic acid, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation: aquatic/sediments:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is non bioaccumulative in food chain.

Transport and distribution:

Adsorption/desorption:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) was estimated using EPI suite KOCWIN Program (v2.00) as 10 L/kg (log Koc= 1.000) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2-aminotoluene-4-sulphonic acid has negligible sorption to soil and therefore test chemical has rapid migration potential to ground water.

Additional information

Stability:

Hydrolysis:

Predicted data for target chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) and experimental study for its structurally similar read across chemical have been conducted and their results are summarized below.

 

In a predicted data study the half life of hydrolysis of test chemical 2-aminotoluene-4-sulphonic acid ( CAS no. 618 -03 -1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The half life of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 297.46 days. On the basis of this half life value it is concluded that test chemical 2-aminotoluene-4-sulphonic acid is not hydrolysable.

 

Next study was experimental study done from authoritative database (HSDB, 2017) in this study the hydrolysis rate constant of read across chemical 4-aminobenzenesulfonic acid obtained was 2.9X10+9 L/mol-sec L/mol/sec .The half life of hydrolysis obtained at pH 7 was 276 days. Since half life of hydrolysis is more than 10 days so it is concluded that read across chemical 4-aminobenzenesulfonic acid shows negligible hydrolysis that means it is not hydrolysable.

 

On the basis of both the studies mentioned above it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618 -03 -1) is not hydrolysable.

Biodegradation:

Biodegradation in water:

Two different predicted data studies for target chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) and experimental studies for its read across chemicals have been conducted to determine biodegradation of test chemical and their results are summarized below.

 

In first predicted data study the biodegradability of test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) was estimated by using OECD QSAR tool box v3.3 by considering six closest read across chemicals with log Kow as primary descriptor. The test chemical 2-aminotoluene-4-sulphonic acid undergoes 0.66% biodegradation by considering BOD as parameter and microorganisms as inoculums in 28 days. On the basis of this percent biodegradability value it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid is not readily biodegradable.

 

Next predicted data study was done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 2-aminotoluene-4-sulphonic acid (CAS no. 618 -03 -1) 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 Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-aminotoluene-4-sulphonic acid is expected to be not readily biodegradable.

 

Next weight of evidence study was done by using authoritative database (J check, 2017) in  this study the biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across chemical substance 2-amino-5-methylbenzene sulfonic acid (CAS no. 88-44-8). The study was performed according to OECD Guide-line 301 C "Ready Biodegradability: Modified MITI Test (I)" under aerobic conditions. Aniline was used as a reference substance 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. Reference substance undergoes >40% and >60% degradation in 7 and 14 days, respectively. The percentage degradation of read across substance was determined to be 0 and <0% degradation by BOD, O2 consumption, TOC removal, Test mat. analysis and UV-Vis parameter in 14 days. Thus, based on percentage degradation, 2 -amino-5 -methylbenzene sulfonic acid is considered to be not readily biodegradable in nature.

 

Last weight of evidence study was also done from authoritative database (J check, 2017) in this study the Biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance Sulfanilic acid. Concentration of inoculum i.e, sludge used was 100 mg/l and initial test substance conc. used in the study was 30 mg/l. The percentage degradation of read across substance was determined to be 3% by BOD, 4% by TOC removal and 1% by HPLC in 28 days. Thus, the substance Sulfanilic acid is not expected to be readily biodegradable in water.

 

On the basis of all the studies mentioned above it can be concluded that test chemical 2-aminotoluene-4-sulphonic acid (CAS no. 618-03-1) is not readily biodegradable.

Biodegradation in water and sediments:

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 2-aminotoluene-4-sulphonic acid (CAS No. 618 -03 -1). 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 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 low whereas the half-life period of test chemical 2-aminotoluene-4-sulphonic 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 test chemical 2-aminotoluene-4-sulphonic acid is not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618 -03 -1) 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 test chemical 2-aminotoluene-4-sulphonic acid in soil is estimated to be 75.0 days (1800 hrs). Based on this half-life value of test chemical 2-aminotoluene-4-sulphonic acid, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation: aquatic/sediments:

Predicted data studies from different sources for target chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1)supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

The first weight of evidence study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite,2017) the estimated bio concentration factor (BCF) for 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) was 3.162 L/kg wet-wt at 25 deg. c

 

Second weight of evidence study was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development /I-lab predictive module (2017) in this study the Bio-concentration Factor at range pH 1-14  of the chemical 2-aminotoluene-4-sulphonic acid (CAS no.618 -03 -1) estimated to be 1.0 dimensionless.

 

Third weight of evidence study was done by using Scifinder database of American chemical Society (ACS, 2017) in this study the Bioconcentration factor (BCF) of test substance 2-aminotoluene-4-sulphonic acid at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.  

 

Forth weight of evidence study was done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) in this study the Bioconcentration factor (BCF) of test substance 2-aminotoluene-4-sulphonic acid at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless

 

Last weight of evidence study was done 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 2-aminotoluene-4-sulphonic acid (CAS no.618 -03 -1) was estimated to be 4.96 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

Next supporting weight of evidence study was done by using authoritative database (J check, 2017 ) in this study an experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of read across chemical 2-amino-5-methylbenzenesulfonic 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", respectively. Cyprinus carpio was used as a test organism for the study. Read across chemical’s nominal conc. used for the study were 2mg/l and 0.2mg/l, . Range finding study involve the TLm (48 hr) 480 mg/l (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of read across substance 2-amino-5-methylbenzenesulfonic acid on Cyprinus carpio was determined to be ≤ 0.4 L/Kg at a conc. of 2mg/l and ≤ 4.0 L/Kg at a conc. of 0.2mg/l, which does not exceed the bioconcentration threshold of 2000, indicating that the read across chemical 2 -amino-5 -methylbenzenesulfonic acid is not expected to bioaccumulate in the food chain.

 

Another supporting weight of evidence study was also conducted from same authoritative database as mentioned in above supporting study in this study Bioaccumulation test was conducted for 28 days for determination the bioconcentration factor (BCF) and lipid content of read across substance 4-aminobenzenesulfonic acid (CAS no.121-57-3) on test organism Cyprinus carpio.

The recovery ratio in Fish obtained was 87.5%. And Nominal concentrations used in the study as - 1st concentration area: 1 mg/L, 2nd concentration area: 0.1 mg/L and Range finding study was carried out on Rice fish (Oryzias latipes) and the 96 hr LC50 value was found to be 270 mg/L.

By analytical methods, the limit of quantification was determined to be- Test water: (Fish: 340 ng/g)

1st concentration area: 31 µg/l and 2nd concentration area: 3.1µg/L whereas the lipid content at the start and end of exposure was determined to be 2.14% and 2.05%, respectively. Thus according to guideline OECD Guideline 305 (Bioconcentration: Flow through Fish Test) the BCF value for read across substance 4-aminobenzenesulfonic acid (CAS no.121-57-3) was observed to be <= 0.34 L/kg at dose concentration 1 mg/L and <= 3.5 L/kg at dose concentration 0.1 mg/L on test organism Cyprinus carpio during 28 day period. These values indicate that the read across substance is not bioaccumulative in fish and food chain.

 

On the basis of above results for target chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From J check) it can be concluded that the BCF value of test substance 2-aminotoluene-4-sulphonic acid ranges from3.162 to 4.96 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-aminotoluene-4-sulphonic acidis expected to be non-bioaccumulative in the food chain.

Transport and distribution:

Adsorption/desorption:

Various predicted data for the target compound of 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1)and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point are summarized as below.

In first weight of evidence study was the Soil Adsorption Coefficient i.e. Koc value of test chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) was estimated by using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) as 10 L/kg (log Koc= 1.000) by means of MCI method at 25 deg. C.  

 

In another weight of evidence study the Soil Adsorption Coefficient i.e Koc value of test substance 2-aminotoluene-4-sulphonic acid (CAS no.618 -03 -1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) moduleas Koc 1.0 dimensionless (log Koc= 0.0).

Next weight of evidence study was done by using Sci Finder database of(American Chemical Society (ACS), 2017the soil adsorption co-efficient i.e., Koc value of test chemical 2-aminotoluene-4-sulphonic acid was estimated to be 1.0 dimensionless ( log Koc = 0.0) at pH 1-10 at temperature 25 deg.c.

 

Further predicted data study was done using Chemspider-ACD/Phy chem suite of royal society of Chemistry (RCS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test substance 2-aminotoluene-4-sulphonic acid was estimated to be 1.0 dimensionless (log Koc= 0.0) at pH 5.5 and 7.4 and temperature 25 deg.C

 

Next study was done 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 substance 2-aminotoluene-4-sulphonic acid (CAS no. 618 -03 -1) was estimated to be 84.7 L/kg (log Koc = 1.9278) .The predicted KOC result was based on the 5 OECD principles.

 

Further the supporting weight of evidence study was done from (UERL, 2017) in this study the adsorption coefficient Koc in soil and in sewage sludge of read across chemical 6- aminonaphthalene-2-sulphonic acid (CAS No.93-00-5) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to Functional similarity with the read across substance and calibration graph prepared. The reference substances were 4-methylaniline (p-Tolouidine), Aniline, Xylene, Ethylbenzene, Toluene, Naphthalene having Koc value ranging from 1.9 to 2.75. The Log Koc value was determined to be 2.0625 ± 0.000at 25°C.The results indicate that the read across chemical 6- aminonaphthalene-2-sulphonic acid (CAS No. 93-00-5) is likely to show low tendency of sorption to soil and sediment and show moderate migration potential to groundwater.

 

In another supporting weight of evidence study the Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4 -aminobenzene-1 -sulfonic acid (CAS no. 121 -57 -3). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of read across substance 4-aminobenzene-1-sulfonic acid was estimated to be 10 (Log Koc = 1.0). This Koc value indicates that the substance 4 -aminobenzene-1 -sulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above results for target chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) (from EPI suite, ACD labs, Sci Finder database, Comptox chemistry dashboard and Chemspider 2017) and for its read across chemicals (From UERL and authoritative database HSDB) it can be concluded that the log Koc value of test chemical 2-aminotoluene-4-sulphonic acidranges from 0.0 to 1.9278 indicating that the chemical 2-aminotoluene-4-sulphonic acid has negligible to low sorption to soil and sediment and therefore it has rapid to moderate migration potential to ground water.