2-amino-3,5-xylenesulphonic acid

Endpoint summary

Description of key information

Bioaccumulation: aquatic/sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-amino-3,5 -dimethylbenzene-1 -sulfonic acid (CAS No. 88 -22 -2). The bioconcentration factor (BCF) of 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid is not expected to bioaccumulate in the food chain.

Additional information

Bioaccumulation: aquatic/sediment

Various predicted data for the target compound 2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No. 88-22-2) and supporting weight of evidence study for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-amino-3,5 -dimethylbenzene-1 -sulfonic acid (CAS No. 88 -22 -2). The bioconcentration factor (BCF) of 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 1 -14) of the test substance 2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS no. 88 -22 -2) was estimated to be 1.

 

Bioconcentration Factor (BCF) of test chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated to be 1 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No. 88 -22 -2). The bioconcentration factor (BCF) of 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated to be 1 (at 25 deg C).

 

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-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated to be 6.20 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017 and EnviChem, 2014) for read across substance2-amino-5-methylbenzene sulfonic acid (CAS no. 88-44-8), bioaccumulation experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of read across substance 2-amino-5-methylbenzene sulfonic acid. 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". Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 2 mg/l and 0.2 mg/l, respectively. Range finding study involve the TLm (48hr) 480 mg/l (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of substance 2-amino-5-methylbenzene sulfonic acid on Cyprinus carpio was determined to be ≤ 0.4 L/Kg at a conc. of 2 mg/l and ≤ 4 L/Kg at a conc. of 0.2 mg/l, respectively.

 

For the read across chemical sodium 2-amino-4-chloro-5-methylbenzene-1-sulfonate (CAS no. 6627-59-4), bioaccumulation study was conducted on test organism Cyprinus carpio for 28 days for evaluating the bioconcentration factor (BCF value) of read across substance sodium 2 -amino-4 -chloro-5 -methylbenzene-1 –sulfonate (J-CHECK, 2017). 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. Details on analytical methods involve the recovery ratio: Test water: 99.3%, Fish: 89.7%, - Limit of quantitation: Test water: 1st concentration area: 5µg/l, 2nd concentration area: 0.5 µg/l, Fish : 430 ng/g. Test chemical nominal conc. used for the study were 200µg/l and 20µg/l, respectively. Range finding study involve the LC50(96 hr) > 100 mg/l on Rice fish (Oryzias latipes). Lipid content of the test organism was determined to be 8.2 and 7% at the start and end of exposure, respectively. The bioconcentration factor (BCF value) of substance sodium 2 -amino-4 -chloro-5 -methylbenzene-1 -sulfonate on Cyprinus carpio was determined to be <3 L/Kg at a conc. of 200µg/l and <24 L/Kg at a conc. of 20µg/l, respectively.

 

On the basis of above results for target chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,  2017) and for its read across substance (from authoritative database J-CHECK and EnviChem), it can be concluded that the BCF value of test substance 2-amino-3,5-dimethylbenzene-1-sulfonic acid ranges from 1 – 6.20 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acidis not expected to bioaccumulate in the food chain.