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EC number: 264-172-0 | CAS number: 63450-43-1
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 "Skin Sensitisation" read across evaluation for 63450-43-1
- 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: Estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 2.3.
- GLP compliance:
- no
- Type of study:
- guinea pig maximisation test
Test material
- Reference substance name:
- Sodium 3-methylsulphanilate
- EC Number:
- 264-172-0
- EC Name:
- Sodium 3-methylsulphanilate
- Cas Number:
- 63450-43-1
- Molecular formula:
- C7H9NO3S.Na
- IUPAC Name:
- sodium 3-methylsulphanilate
- Details on test material:
- - Name of test material: sodium 3-methylsulphanilate
- Substance type:organic
- Physical state:solid
Constituent 1
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- not specified
- Sex:
- male/female
Study design: in vivo (non-LLNA)
Induction
- Route:
- other: no data
- Vehicle:
- no data
Challenge
- Route:
- other: no data
- Vehicle:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Clinical observations:
- Not sensitising to skin of guinea pig
- Remarks on result:
- other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: Not sensitising to skin of guinea pig.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and "f" ) and "g" ) and ("h" and ( not "i") ) ) and ("j" and ( not "k") ) ) and "l" ) and ("m" and "n" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as 1,2,5-Thiadiazole 1,1-dioxide derivatives OR Acetoxy compounds OR alpha - Diketone derivatives OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Benzyl and allyl halides OR Butyrolactones OR C-Nitroso compounds OR Hydroxylamines OR Isocyanates OR Isothiocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: alpha, beta-unsaturated carbonyl compounds OR MA: Direct acylation involving a leaving group OR MA: Glutathione indused nitrenium ion OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Multi step Schiff base formation 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: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: ProMichael Electrophiles activated by oxidation OR MA: Radical mechanism by ROS formation OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: Schiff base OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Monohaloarenes with Electron-Withdrawing Substituents OR Nitro compounds OR N-Substituted p-phenylenediamines OR o- and p-Aminophenols and p-Phenylenediamines OR Organic Sulfonyl Halides OR Sulfonates and sulfates OR Ureides and Other Urea Derivatives by DNA binding by OASIS
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Acid anhydride OR Activated alkyl or aryl esters OR Active cyclic agents OR alpha,beta-carbonyl compounds with polarized double bonds OR Azalactones OR Diketones OR Isothiazolones derivatives OR MA: Addition to Carbon-hetero double/triple bond OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis or thiolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic cycloaddition to diketones OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Ring opening acylation OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic domain: Nucleophilic addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN2 OR N-acylamides OR N-acylsulphonamides OR Sulfonates OR Thiocyanates OR Thiols and disulfide compounds by Protein binding by OASIS
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives
Domain logical expression index: "h"
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: "i"
Referential boundary: The target chemical should be classified as Aromatic mono-and dialkylamine (Genotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Phtalate (or buthyl) diesters and monoesters (Nongenotox) OR Primary aromatic amine,hydroxyl amine and its derived esters (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Structural alerts for both genotoxic and nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain logical expression index: "j"
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: "k"
Referential boundary: The target chemical should be classified as 1,3-dialkoxy-benzene OR No alerts for in vivo mutagenicity OR Oxolane by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "l"
Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=60%,
Dice(Atom pairs)
Domain logical expression index: "m"
Parametric boundary:The target chemical should have a value of log Kow which is >= -5.88
Domain logical expression index: "n"
Parametric boundary:The target chemical should have a value of log Kow which is <= -1.16
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- According to the quantitative structure activity relationship model prediction, sodium 3-methylsulphanilate was predicted as not being sensitizing to Guinea pig skin by Guinea pig maximisation test.
- Executive summary:
According to the quantitative structure activity relationship model prediction, sodium 3-methylsulphanilate was predicted as not being sensitizing to Guinea pig skin by Guinea pig maximisation test.
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