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EC number: 202-658-6 | CAS number: 98-33-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Reference
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)
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.
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