m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid

Endpoint summary

Description of key information

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability it is concluded that test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083 -38 -5). If released in to the environment, 19.6 % 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 15 days (360 hrs). The half-life (15 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.109 %), indicates that test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid is not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083 -38 -5) 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, 80.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083-38-5) 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid is non bioaccumulative in food chain.

Transport and distribution:

Adsorption/desorption:

The Soil Adsorption Coefficient i.e. Koc value of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  (CAS No. 68083-38-5) was estimated using EPI suite KOCWIN Program (v2.00) as 93.4 L/kg (log Koc= 1.9703) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Additional information

Biodegradation:

Biodegradation in water:

Predicted data for the target compound 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5)and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the biodegradation end point which are summarized as below:

In first weight o f evidence study the biodegradability of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability it is concluded that test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid is not readily biodegradable.

 

Next predicted data study was done by using the Estimation Programs Interface Suite (EPI suite, 2017) to estimated the biodegradation potential of the test compound m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no. 68083 -38 -5) 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  m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid is expected to be not readily biodegradable.

 

Another study was experimental study 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 3 -aminobenzenesulfonic acid (CAS no. 121 -47 -1). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance 3 -aminobenzene sulfonic acid was determined to be 1.1 and <0% by BOD, O2 consumption, TOC removal, test material analysis and UV-Vis parameter in 28 days. Thus, based on percentage degradation, 3 -aminobenzenesulfonic acid is considered to be not readily biodegradable in nature.

 

Last study was also experimental study done from same source as mentioned above (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 results of above mentioned studies for target chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5)( from OECD QSAR tool boxv3.3 and EPI suite) and supporting weight of evidence study ( from J Check, 2017). It is concluded that the test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083 -38 -5). If released in to the environment, 19.6 % 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 15 days (360 hrs). The half-life (15 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1 % (i.e, reported as 0.109 %), indicates that test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid is not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083 -38 -5) 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, 80.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic 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 for target chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083-38-5) and one experimental study for its structurally similar read across chemical have been conducted and their results are summarized 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083-38-5) is 3.162 L/kg wet-wt at 25 deg. c

 

Another 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no.68083 -38 -5) estimated to be 1.0 dimensionless.

 

Next 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.  

 

Further, the Bioconcentration factor (BCF) for test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  (CAS No: 68083-38-5) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless. 

 

Similarly 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid(CAS no.68083 -38 -5) was estimated to be 6.58 dimensionless. The predicted BCF resultwas based on the 5 OECD principles.

 

Last study was supporting experimental study for structurally similar read across chemical it is done from authoritative database (J-CHECK, 2017) in this study the 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 this study was given as Fish: 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 determined 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS No. 68083-38-5) (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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acidranges from 1 to 6.58 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acidis expected to be non-bioaccumulative in the food chain.

Transport and distribution:

Adsorption/desorption:

Various predicted data for the target compound of m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  (CAS No. 68083-38-5)and supporting weight of evidence study for its structurally similar read across chemical were reviewed for the Adsorption end point are summarized as below.

In first weight of evidence study the Soil Adsorption Coefficient i.e. Koc value of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  (CAS No. 68083-38-5) was estimated using Estimation Program Interface (EPI suite, 2017) KOCWIN Program (v2.00) as 93.4 L/kg (log Koc= 1.9703) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical m-(4,5-dihydro-5 -imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

 

In another weight of evidence study the Soil Adsorption Coefficient i.e Koc value of test substance m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no.68083 -38 -5) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development (ACD)/I-lab predictive module as Koc 1.0 dimensionless (log Koc= 0.0). This log Koc value indicates that the test substance m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid has a negligible sorption to soil and therefore has rapid migration potential to groundwater.

 

Next weight of evidence study was done by using Sci Finder database of American Chemical Society (ACS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no. 68083 -38 -5) was estimated to be 1.0 dimensionless ( log Koc = 0.0) at pH 1-10 at temperature 25 deg.c. this value suggests that this test chemical has negligible sorption to soil and therefore this test chemical has rapid migration potential to ground water.

 

Similarly another study was done by 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid was estimated to be 1.0 dimensionless (log Koc= 0.0) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid has negligible sorption to soil and sediments and therefore test chemical has rapid migration potential to ground water.

 

One more predicted data 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no. 68083 -38 -5) was estimated to be 67.3 L/kg (log Koc = 1.8283) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.

 

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, and 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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  (CAS No. 68083-38-5)(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 m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid  ranges from 0.0 to 1.9703 dimensionless indicating that the chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid has negligible to low sorption to soil and sediment and therefore it has rapid to moderate migration potential to ground water.