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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
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:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF Program (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): 4-amino-3-methylbenzenesulfonic acid
- Molecular formula: C7H9NO3S
- Molecular weight: 187.218 g/mol
-Smiles: S(c1cc(c(N)cc1)C)(O)(=O)=O
- InChI: 1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
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(N)c1C)c1

CHEM : Benzenesulfonic acid, 4-amino-3-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:
From BCFBAF (v3.00) model of EPI suite, the estimated bio concentration factor (BCF) for 4-amino-3-methylbenzenesulfonic acid is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.
Executive summary:

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-amino-3-methylbenzenesulfonic acid is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical 4-amino-3-methylbenzenesulfonic acid is not expected to be bioaccumulative in fish and the food chain.

Description of key information

From BCFBAF Program (v3.00) model of EPI suite the estimated bio concentration factor (BCF) for 4-amino-3-methylbenzenesulfonic acid is 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical 4-amino-3-methylbenzenesulfonic acid is not expected to be bioaccumulative in fish and the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
3.162 L/kg ww

Additional information

Four different studies including those from validated prediction databases and experimental study for bioaccumulation endpoint of target chemical 4-amino-3-methylbenzenesulfonic acid (Cas no. 98-33-9)and relevant read across which is structurally similar to target chemical are summarized as followed:

 

First study from prediction report by BCFBAF (v3.00) model of EPI Suite program indicated the estimated bio concentration factor (BCF) for 4-amino-3-methylbenzenesulfonic acid as 3.162 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.

 

And predicted database PBT profiler propose the Bioaccumulation factor (BCF) was predicted to be 3.2 L/kg wet-wt at 25 deg.C for test chemical 4-amino-3-methylbenzenesulfonic acid.

 

Above both studies are supported by another reliable predicted data sources i.e Chemspider - ACD/PhysChem Suite and Scifinder database which indicate the Bioconcentration factor (BCF) for target chemical 4-amino-3-methylbenzenesulfonic acid was predicted to be 1 at pH 1-10 and temperature 25 deg.C.

Finally an experimental study of read across chemical 4-amino-3-methylbenzenesulfonic acid (Cas no.121-57-3) give assistance to all predicted results of target substance which suggest Bioaccumulation test was conducted for 28 days for determination the bioconcentration factor (BCF) and lipid content of substance 4-aminobenzenesulfonic acid (Cas no.121-57-3) on test organism Cyprinus carpio. The recovery ratio is given- 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 found to be 270 mg/L.By analytical methods, the limit of quantification was found 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 found to be 2.14% and 2.05%, respectively. Thus according to guideline OECD Guideline 305 (Bioconcentration: Flow through Fish Test) the BCF value for test 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 substance is not bioaccumulative in fish and food chain. (J-check database;2017)

All values for bioaccumulation is in the range of <=0.34 -3.5 (L/kg or dimensionless) conclude that the target chemical 4-amino-3-methylbenzenesulfonic acid (Cas no. 98-33-9) isnot expected to be bioaccumulative in fish and the food chain.