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EC number: 202-057-9 | CAS number: 91-29-2
Endpoint summary
Administrative data
Description of key information
Biodegradation in water
Biodegradability of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS no. 91 -29 -2) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 0.966% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid was estimated to be not readily biodegradable in water.
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 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid (CAS No. 91 -29 -2). If released in to the environment, 14.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 2 -[(4 -aminophenyl)amino]-5 -nitro benzenesulfonic acid in sediment is estimated to be541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.132%), indicates that 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is not persistent in sediment.
Biodegradation in soil
The half-life period of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91 -29 -2) 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, 85.7% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic 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 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91 -29 -2). The bioconcentration factor (BCF) of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic 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 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is not expected to bioaccumulate in the food chain.
Adsorption/desorption
The Soil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Additional information
Biodegradation in water
Various predicted data for the target compound 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91-29-2) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid(CAS No. 91-29-2) was estimated.Test substance undergoes 0.966% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid was estimated to be not readily biodegradable in water.
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 2 -[(4 -amino phenyl)amino]-5 -nitrobenzenesulfonic acid(CAS No. 91-29-2) 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 chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical 2aminonaphthalene-1-sulfonic acid (CAS no. 81-16-3), read across chemical 2-aminonaphthalene-1-sulfonic acid was tested for biodegradability in water by taking activated sludge as a inoculums at 30 mg/L concentration . Biodegradation was analyzed by using four parameters BOD, TOC, UV-Vis and HPLC. The initial concentration of test chemical was 100 mg/L and study design was of standard type. After 2 weeks( 14 days) test chemical showed 3.8% , 0.7 % , 0 % and 5.8% biodegradation by BOD, TOC, UV-Vis and HPLC parameters respectively so it is concluded that the chemical 2-aminonaphthalene-1-sulfonic acid is not readily biodegradable.
For the read across chemical 2,2'-ethene-1,2-diylbis(5-aminobenzenesulfonic acid) (CAS no. 81-11-8), The read across chemical 2, 2'-ethene-1,2 -diylbis(5 -aminobenzenesulfonic acid) was subjected to biodegradation test by taking activated sludge as a inoculums at 30 mg/L concentration . Biodegradation was analysed by using two parameters BOD and HPLC. The initial concentration of test chemical was 100 mg/L and study design is of standard type. After 4 weeks (28 days) chemical showed 0% and 2 % biodegradation by BOD and test chemical concentration HPLC parameters respectively so it is concluded that it is not readily biodegradable.
On the basis of above results for target chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acidcan be expected to be not 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 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid (CAS No. 91 -29 -2). If released in to the environment, 14.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent and the exposure risk to aquatic animals is moderate to high whereas the half-life period of 2 -[(4 -aminophenyl)amino]-5 -nitro benzenesulfonic acid in sediment is estimated to be541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.132%), indicates that 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is not persistent in sediment.
Biodegradation in soil
The half-life period of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91 -29 -2) 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, 85.7% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic 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 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid can be considered to be not readily biodegradable in nature.
Bioaccumulation: aquatic/sediment
Various predicted data for the target compound 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91-29-2) were reviewed for the bioaccumulation end point which are summarized as below:
Using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic 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 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is not expected to bioaccumulate in the food chain.
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module, the BCF over the entire pH scale (pH 0 - 14) of the test substance 2-[(4-aminophenyl) amino]-5-nitrobenzenesulfonic acid (CAS no. 91 -29 -2) was estimated to be 1. This value indicates that the substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was considered to be non-accumulative in aquatic organisms.
Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS no. 91 -29 -2)(ChemSpider, 2017). The bioconcentration factor (BCF) of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated to be 1 at pH 5.5 and 7.4, respectively, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is not expected to bioaccumulate in the food chain.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid (CAS No. 91 -29 -2). The bioconcentration factor (BCF) of 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated to be 1 (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the 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 substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated to be 5.53 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is non-bioaccumulative in nature.
On the basis of above results for target chemical2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard, 2017), it can be concluded that the BCF value of test substance2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid ranges from 1 – 5.53 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid is not expected to bioaccumulate in the food chain.
Adsorption/desorption
Various predicted data for the target compound 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (CAS No. 91-29-2) were reviewed for the adsorption end point which are summarized as below:
The Soil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 (log Koc= 0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
Using the KOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid was estimated to be 144.2 L/kg (log Koc=2.1589) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In an another prediction done by using ChemSpider Database (2017), theSoil Adsorption Coefficient i.e Koc value of test substance 2-[(4-aminophenyl)amino]-5-nitro benzenesulfonic acid (CAS no. 91 -29 -2) was estimated. The adsorption coefficient (Koc) value of substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid was estimated to be 1 at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical2 -[(4 -aminophenyl)amino] -5 -nitrobenzenesulfonic acid (CAS No. 91 -29 -2)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The estimated soil adsorption coefficient i.e Koc value of 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid was estimated to be 1 (at 25 deg C). This Koc value indicates that the substance 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
On the basis of above overall results for target chemical 2-[(4-aminophenyl)amino]-5-nitrobenzenesulfonic acid (from ACD labs, EPI suite,ChemSpider and SciFinder database,2017), it can be concluded that the Koc value of test substance 2 -[(4 -aminophenyl)amino]-5 -nitrobenzenesulfonic acid ranges from 1 – 144.2 indicating that the test chemical has a negligible sorption to soil and sediment and therefore have a rapid migration potential to groundwater.
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