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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from computational model developed by USEPA
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-aminotoluene-4-sulphonic acid
- Molecular formula: C7H9NO3S
- Molecular weight: 187.218 g/mol
- Smiles notation: O=S(=O)(O)c1ccc(c(N)c1)C
- InChl: 1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid powder (white to pinkish white)
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimation
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
3.162 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=S(=O)(O)c(ccc(c1N)C)c1

CHEM : Benzenesulfonic acid, 3-amino-4-methyl-

MOL FOR: C7 H9 N1 O3 S1

MOL WT : 187.21

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.00512 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.894 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -1.53

Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) 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 2-aminotoluene-4-sulphonic acid is non bioaccumulative in food chain.
Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) 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 2-aminotoluene-4-sulphonic acid is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) 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 2-aminotoluene-4-sulphonic acid is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Predicted data studies from different sources for target chemical 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1)supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point which are summarized as 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 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) was 3.162 L/kg wet-wt at 25 deg. c

 

Second 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 2-aminotoluene-4-sulphonic acid (CAS no.618 -03 -1) estimated to be 1.0 dimensionless.

 

Third 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 2-aminotoluene-4-sulphonic acid at pH 1-10 and temperature 25 °C was estimated to be 1.0 dimensionless.  

 

Forth weight of evidence study was done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RCS, 2017) in this study the Bioconcentration factor (BCF) of test substance 2-aminotoluene-4-sulphonic acid at pH 5.5 and pH 7.4 was estimated to be 1.0 dimensionless

 

Last weight of evidence 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 bioaccumulation i.e BCF for test substance 2-aminotoluene-4-sulphonic acid (CAS no.618 -03 -1) was estimated to be 4.96 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

Next supporting weight of evidence study was done by using authoritative database (J check, 2017) in this study an experiment was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of read across chemical 2-amino-5-methylbenzenesulfonic acid (CAS no. 88-44-8). 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. Read across chemical’s nominal conc. used for the study were 2mg/l and 0.2mg/l, . Range finding study involve the TLm (48 hr) 480 mg/l (w/v) on Rice fish (Oryzias latipes).The bioconcentration factor (BCF value) of read across substance 2-amino-5-methylbenzenesulfonic acid on Cyprinus carpio was determined to be ≤ 0.4 L/Kg at a conc. of 2mg/l and ≤ 4.0 L/Kg at a conc. of 0.2mg/l, which does not exceed the bioconcentration threshold of 2000, indicating that the read across chemical 2 -amino-5 -methylbenzenesulfonic acid is not expected to bioaccumulate in the food chain.

 

Another supporting weight of evidence study was also conducted from same authoritative database as mentioned in above supporting study in this study 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 Fish obtained was 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 found 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 2-aminotoluene-4-sulphonic acid (CAS No. 618-03-1) (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 2-aminotoluene-4-sulphonic acid ranges from3.162 to 4.96 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-aminotoluene-4-sulphonic acidis expected to be non-bioaccumulative in the food chain.