Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 202-667-5 | CAS number: 98-42-0
- 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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: other: "Gene Mutation"
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: predicted Data
- Title:
- R: QSAR Toolbox 2.3.0.1132 prediction for "Gene Mutation" read across evaluation for 98-42-0
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox Version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other:
- Principles of method if other than guideline:
- Data is predicted by QSAR toolbox version 2.3
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- 3-amino-4-methoxybenzenesulphonic acid
- EC Number:
- 202-667-5
- EC Name:
- 3-amino-4-methoxybenzenesulphonic acid
- Cas Number:
- 98-42-0
- Molecular formula:
- C7H9NO4S
- IUPAC Name:
- 3-amino-4-methoxybenzenesulphonic acid
- Details on test material:
- SMILES:c1(OC)c(N)cc(S(=O)(=O)O)cc1
Constituent 1
Method
Species / strain
- Species / strain / cell type:
- S. typhimurium TA 100
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with
Results and discussion
Test results
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other: all strains/cell types tested
- Remarks:
- Migrated from field 'Test system'.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((("a" or "b" ) and ("c" and ( not "d") ) ) and ("e" and ( not "f") ) ) and ("g" and ( not "h") ) ) and ("i" and ( not "j") ) ) and ("k" and ( not "l") ) ) and "m" ) and ("n" and ( not "o") ) ) and ("p" and ( not "q") ) ) and ("r" and ( not "s") ) ) and "t" ) and ("u" and ( not "v") ) ) and "w" ) and ("x" and ( not "y") ) ) and "z" ) and ("aa" and ( not "ab") ) ) and ("ac" and "ad" ) )
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"
Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as a,b-unsatuarted aldehydes OR Acid anhydride OR Activated alkyl esters OR Activated alkyl or aryl esters OR Activated electrophilic ethenylarenes OR Activated haloarenes OR Active cyclic agents OR Acyl halide of carboxylic acids OR Aldehydes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR alpha-activated haloalkanes OR Amide OR Azoxy compounds OR Carbamates OR C-Nitroso compounds OR Cyanoalkenes OR Diketones OR Dithiocarbamates OR Epoxides, Aziridines and Sulfuranes OR Halogenated izothiazolones OR Isocyanates and isothiocyanates OR Isothiazolones derivatives OR Ketones OR Lactones OR MA: a,b-unsaturated carbonyl compounds OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Addition to Carbon-hetero double/triple bond OR MA: Carbenium ion formation OR MA: Direct acting Schiff base formers OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis OR MA: Ester aminolysis or thiolysis OR MA: Free radical formation OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Michael type addition on vinyl pirydines and activated ethenylarenes OR MA: Michael-type addition on azoxy compounds OR MA: Nucleophilic addition at polarized N-functional double bond OR MA: Nucleophilic addition to the central carbon atom of N-nitroso compounds OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution at Nitrogen atom OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Nucleophilic vinylic substitution on activated halogens OR MA: Quinone type compounds OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR MA: Schiff base formation with carbonyl compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN Vinyl OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-acylamides OR N-acylsulphonamides OR Naphthoquinone and naphthoquinone imines OR Nitroalkenes OR N-nitroso compounds OR N-oxicarbonyl amides OR Peroxides OR Phosphates OR Quinone (di)imines OR Quinones OR Sulfates OR Sulfonates OR Sulphonyl halides OR Thiocyanates OR Thiols and disulfide compounds OR Thiophosphates OR Vinyl pyridines OR Vinyl sulfonyl compounds by Protein binding by OASIS
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Acetates OR Alkyl diazo OR Allyl acetates and related chemicals OR alpha-Halobenzyls (and related cyano, sulfate and sulphonate subs. chem.) OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: SN2 reaction at a nitrogen atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 OR Mono-carbonyls OR N-Acetoxy-N-acetyl-phenyl OR N-Acyloxy-N-alkoxyamides OR Polarised alkene - esters by Protein binding by OECD
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Alkyl 2-alkenoates (MA) OR Benzoquinones (MA) OR Extremely reactive (GSH) OR Moderately reactive (GSH) OR Slightly reactive (GSH) OR Substituted 1-Alken-3-ones (MA) OR Substituted haloacetamides (SN2) by Protein Binding Potency
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Acetoxy compounds OR Acyl halides OR Aromatic amines OR Azo compounds OR Diaminodiphenylmethane OR Hydrazines OR Hydroxylamines OR MA: Carbenium ion formation OR MA: Direct acylation involving a leaving group OR MA: Nitrenium and/or Carbenium ion formation OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Non-enzimatic nitroso radical and/or nitrosonium cation formation OR MA: Nucleophilic addition reaction via cycloisomerization OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: ProMichael Electrophiles activated by oxidation OR MA: Quinone type compounds OR MA: Radical mechanism by ROS formation OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Nucleophilic addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Nitro compounds OR N-Nitroso compounds OR N-Substituted p-phenylenediamines OR o- and p-Aminophenols and p-Phenylenediamines OR Polycyclic Aromatic Hydrocarbons (PAHs) OR Quinones OR Sulfonates and sulfates OR Ureides and Other Urea Derivatives by DNA binding by OASIS
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as 5-alkoxyindoles OR Aliphatic tertiary amines OR Alkyl phenols OR Allyl benzenes OR Arenes OR Hydroquinones OR MA: Carbenium Ion Formation OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation to Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Methylenedioxyphenyl OR Phosphonic esters OR Primary (unsaturated) heterocyclic amine OR Primary aromatic amine OR Secondary (unsaturated) heterocyclic amine OR Secondary aromatic amine OR Sulfonates OR Tertiary aromatic amine by DNA binding by OECD
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as No superfragment by Superfragments
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as No alerts for in vitro mutagenicity by in vitro mutagenicity (Ames test) alerts by ISS
Domain logical expression index: "o"
Referential boundary: The target chemical should be classified as Aromatic ring N-oxide OR Heterocyclic Polycyclic Aromatic Hydrocarbons OR Hydrazine OR Primary aromatic amine,hydroxyl amine and its derived esters OR Simple aldehyde by in vitro mutagenicity (Ames test) alerts by ISS
Domain logical expression index: "p"
Referential boundary: The target chemical should be classified as No alerts for carcinogenic activity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "q"
Referential boundary: The target chemical should be classified as Alkylbenzenes (Genotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Halogenated benzene (Nongenotox) OR Indole-3-carbinol (Nongenotox) OR Metals, oxidative stress (Nongenotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) OR Thiocarbonyl (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "r"
Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds by Oncologic Primary Classification
Domain logical expression index: "s"
Referential boundary: The target chemical should be classified as (N/A) OR Acrylate Reactive Functional Groups OR C-Nitroso and Oxime Type Compounds OR Halogenated Aromatic Hydrocarbon Type Compounds OR Nitroalkane and Nitroalkene Type Compounds OR Peroxide Type Compounds OR Phenol Type Compounds by Oncologic Primary Classification
Domain logical expression index: "t"
Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=60%,
Dice(Atom pairs)
Domain logical expression index: "u"
Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements
Domain logical expression index: "v"
Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens by Groups of elements
Domain logical expression index: "w"
Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extension)
Domain logical expression index: "x"
Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "y"
Referential boundary: The target chemical should be classified as (N/A) by US-EPA New Chemical Categories
Domain logical expression index: "z"
Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=30%,
Dice(Atom pairs)
Domain logical expression index: "aa"
Referential boundary: The target chemical should be classified as Alkylarylether AND Amine AND Aromatic compound AND Ether 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: "ab"
Referential boundary: The target chemical should be classified as Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "ac"
Parametric boundary:The target chemical should have a value of log Kow which is >= -2.08
Domain logical expression index: "ad"
Parametric boundary:The target chemical should have a value of log Kow which is <= -1.53
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 with S9 metabolic activation it was estimated that 3-amino-4-methoxybenzenesulphonic acid was non mutagenic. - Executive summary:
Based on the prediction for in-vitro bacterial reverse mutation assay (e.g. Ames test) on S. typhimurium TA 100 with S9 metabolic activation it was estimated that 3-amino-4-methoxybenzenesulphonic acid was non mutagenic.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.