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EC number: 268-387-0 | CAS number: 68083-38-5
Endpoint summary
Administrative data
Description of key information
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.
Additional information
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 substancem-(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 chemicalm-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acidis expected to be non-bioaccumulative in the food chain.
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