1,3-Benzenedisulfonic acid, 4-[[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]azo]-6-[[4-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-

Endpoint summary

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) was predicted using OECD QSAR tool box v3.3 using log kow as primary descriptor. The test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid  showed 2.38 % biodegradation in 28 days by taking BOD as parameter and microorganisms as inoculum. Therefore it is concluded that this test chemical 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 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS No. 35642 -64 -9). If released in to the environment, 0.649 % 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 180 days (4320 hrs). The half-life (180 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is high whereas the half-life period of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazen-1 -yl]benzene-1,3 -disulfonic acid in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half life value it is concluded that test chemical is persistent in sediment.

Biodegradation in Soil:

The half-life period of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS No.93941-80-1) 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, 43.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid is estimated to be 360 days (8640 hrs). Based on this half-life value of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid, it is concluded that the chemical is persistent in the soil environment and the exposure risk to soil dwelling animals is high.

Bioaccumulation:

Bioaccumulation: aquatic/sediments:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid  (CAS No. 93941-80-1) 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 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid  is non bioaccumulative in food chain.

Transport and Distribution:

Adsorption/desorption:

The Soil Adsorption Coefficient i.e Koc value of test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941 -80 -1) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1.0 dimensionless (log Koc= 0). This log Koc value indicates that the test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid has a negligible sorption to soil and therefore have rapid migration potential to groundwater.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for target compound 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1)and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.

Biodegradability of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) was predicted using OECD QSAR tool box v3.3 using log kow as primary descriptor. The test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid  showed 2.38 % biodegradation in 28 days by taking BOD as parameter and microorganisms as inoculum. Therefore it is concluded that this test chemical is not readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 35642-64-9) 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 chemical  4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid is expected to be not readily biodegradable.

In a supporting weight of evidence study done from authoritative database ( J Check, 2017) the Biodegradation experiment was carried out of read across chemical 1,1'-oxybis(pentabromobenzene) (CAS no. 1163-19-5) by taking activated sludge as inoculums at 30 mg/L concentration. The initial concentration of read across chemical taken was 100 mg/L. Biodegradation was analyzed by using two parameters namely O2 consumption (BOD) and test material analysis (GC). The test equipment used was of standard type. Percent biodegradation of read across chemical1,1'-oxybis(pentabromobenzene) was observed to be 0.0 % by both O2 consumption (BOD) and test material analysis (GC) parameters in 14 days. Therefore it is concluded that read across chemical 1,1'-oxybis(pentabromobenzene) is not readily biodegradable.

Another supporting weight of evidence study done from same source as mentioned above ( J Check, 2017) the Biodegradation experiment was carried out for read across test chemical 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione (CAS no. 27676-62-6) by taking activated sludge as inoculums at 30 mg/L concentration .The initial concentration of read across chemical taken was 100 mg/L. Biodegradation was analyzed by using three parameters namely BOD and HPLC. The study design was of standard type. Percent biodegradation of read across chemical 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione was observed to be 0.0 % by BOD parameter, and 1.0% by HPLC parameters in 28 days.Therefore it is concluded that read across chemical1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione is not readily biodegradable.

On the basis of above results for target chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl) diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) from (EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances (from authoritative database) the target chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4- methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid can be expected to be 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 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS No. 35642 -64 -9). If released in to the environment, 0.649 % 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 180 days (4320 hrs). The half-life (180 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is high whereas the half-life period of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6 -oxo-1,6 -dihydropyridin-3 -yl)diazen-1 -yl]benzene-1,3 -disulfonic acid in sediment is estimated to be 1620.833 days (38900 hrs). Based on this half life value it is concluded that test chemical is persistent in sediment.

Biodegradation in Soil:

The half-life period of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid (CAS No.93941-80-1) 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, 43.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid is estimated to be 360 days (8640 hrs). Based on this half-life value of test chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)

diazen-1-yl]benzene-1,3-disulfonic acid, it is concluded that the chemical is persistent in the soil environment and the exposure risk to soil dwelling animals is high.

Bioaccumulation:

Bioaccumualtion: aquatic/sediments:

Various predicted data for the target chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2017) the estimated bio concentration factor (BCF) for 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonicacid(CAS No. 93941-80-1) is 3.162 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000.

In another prediction done using Bio-concentration Factor (v12.1.0.50374) of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module Bio-concentration Factor at range pH 1-14  of thechemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) estimated to be 1.0 dimensionless.

Next predicted data was estimated using Sci Finder database (American Chemical Society (ACS), 2017) Bioconcentration factor (BCF) of test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.

Using Chemspider-ACD/Phychem suite prediction model of Royal Society of Chemistry (2017).The Bioconcentration factor (BCF) of test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless.

On the basis of above results for target chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) (From EPI suite, ACD labs, Sci Finder database and Chem-Spider, 2017) it can be concluded that the BCF value of test substance 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid ranges from 1.0 to 3.162 L/kg which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid is not expected to bioaccumulate in the food chain.

 

Transport and distribution:

Adsorption/desorption:

Results of predicted data of target chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-

(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid (CAS no. 93941-80-1) from three different sources by using different databases namely Bio-concentration Factor (v12.1.0.50374) module of (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) module, another one was SciFinder Database of American Chemical society and last one was Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 were obtained at different pH ranges ACD lab pH range from 1-14, Scifinder Database at pH range 1-10 and Chemspider at pH 5.5 and 7.4. The estimated Koc values from three different sources were same which is 1.0 dimensionless (Log koc = 0). This Koc value at different pH indicates that the chemical 4-{[4-({3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl}amino)-6-chloro-1,3,5-triazin-2-yl]amino}-6-[(E)-2-(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzene-1,3-disulfonic acid has negligible sorption to soil and sediment and therefore rapid migration potential to ground water.