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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
Endpoint summary
Administrative data
Description of key information
LD50 was estimated to be 2441 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 4-amino-3-methylbenzenesulfonic acid.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: No data
- Limit test:
- no
- 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 (if other than submission substance): C7H9NO3S
- Molecular weight (if other than submission substance): 187.218 g/mole
- Substance type: Organic
- Physical state: Solid - Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- No data
- Doses:
- 2441 mg/kg bw
- No. of animals per sex per dose:
- 4
- Control animals:
- not specified
- Details on study design:
- No data
- Statistics:
- No data No data
- Preliminary study:
- No data
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 441 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- No data
- Clinical signs:
- No data
- Body weight:
- No data
- Gross pathology:
- No data
- Other findings:
- No data
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 2441 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 4-amino-3-methylbenzenesulfonic acid.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4-amino-3-methylbenzenesulfonic acid. The LD50 was estimated to be 2441 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 4-amino-3-methylbenzenesulfonic acid.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and "h" )
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anilines (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aniline AND
Aryl AND Sulfonic acid by Organic Functional groups
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Alkyl arenes AND Aniline AND
Overlapping groups AND Sulfonic acid by Organic Functional groups
(nested)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy,
sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND
Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic
acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic
functional groups (US EPA)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Amine AND Aromatic compound AND
Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals OR Michael addition >> P450 Mediated Activation to Quinones
and Quinone-type Chemicals >> Hydroquinones OR SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1
>> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation
>> Unsaturated heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Anilines (Hemolytic anemia with
methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C OR Not
categorized OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by
Repeated dose (HESS)
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Aromatic amines AND Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met OR
Phenols by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Pro-Michael Addition OR
Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition
>> Pro-quinone and related >> Phenylenediamines by Respiratory
sensitisation
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aromatic diazo by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.08
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.789
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 441 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, 4-amino-3-methylbenzenesulfonic acid has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 4-amino-3-methylbenzenesulfonic acid along with the study available on structurally similar read across substance -aminotoluene-3-sulphonic acid (CAS: 98-33-9) and3-Aminobenzenesulfonic acid (CAS: 121-47-1). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 4-amino-3-methylbenzenesulfonic acid. The LD50 was estimated to be 2441 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with 4-amino-3-methylbenzenesulfonic acid.
In another prediction done by SSS (2016) using Danish (Q) SAR Database, the acute oral toxicity was estimated for 4-amino-3-methylbenzenesulfonic acid, the acute oral toxicity was estimated for 4-amino-3-methylbenzenesulfonic acid. The LD50 was estimated to be 5600 mg/kg bw when rats were orally exposed with 4-amino-3-methylbenzenesulfonic acid.
Also it is further supported experimental data given by J-CHECK (1996) and OECD SIDS (2003) on structurally similar read across substance 4-aminotoluene-3-sulphonic acid (CAS: 98-33-9), Sprague-Dawley rats were treated with 4-aminotoluene-3-sulphonic acid in the concentration of 12000 mg /kg bw orally by gavage . 50 % mortality obsserved at 12000 mg / kg in treated rats. Therefore, LD50 was considered to be 12000 mg/kg bw when rats were orally exposed with 4-aminotoluene-3-sulphonic acid.
This is further supported by experimental data given by J-CHECK (Ministry of Health, Labour and Welfare", "Ministry of the Environment" and "National Institute of Technology and Evaluation, 2010)on another structurally similar read across substance 3-Aminobenzenesulfonic acid (CAS: 121-47-1), Crj: CD (SD) male and female rat were treated with 3-Aminobenzenesulfonic acid in the concentration of 500, 1000, 2000 mg/kg orally by gavage. No mortality was observed in treated rats at 500, 1000, 2000 mg/kg. Diarrhea with soft feces on the administration day and the following day, and yellow-discolored urine on the administration day were observed in treated rats at 500 and 1000 mg/kg. In addition, No change in body weight, gross pathological and histopathology were observed in treated male and female rats at 500, 1000, 2000 mg/kg. Therefore, LD50 was considered to be > 2000 mg/kg bw when rat were treated with 3-Aminobenzenesulfonic acid orally.
Thus, based on the above predictions and studies on 4-amino-3-methylbenzenesulfonic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4-amino-3-methylbenzenesulfonic acid can be “Not-classified” for acute oral toxicity.
Justification for classification or non-classification
Based on the above predictions and studies on 4-amino-3-methylbenzenesulfonic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 4-amino-3-methylbenzenesulfonic acid can be “Not-classified” for acute oral toxicity.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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