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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Toxicological information

Genetic toxicity: in vitro

Currently viewing:

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Remarks:
Type of genotoxicity: 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 63450-43-1
Author:
Sustainability Support Services (Europe) AB
Year:
2013
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 assay:
bacterial reverse mutation assay

Test material

Constituent 1
Chemical structure
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
-SMILES:c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1

Method

Species / strain
Species / strain / cell type:
S. typhimurium TA 1535
Additional strain / cell type characteristics:
not specified
Metabolic activation:
without
Metabolic activation system:
S9

Results and discussion

Test results
Species / strain:
S. typhimurium TA 1535
Metabolic activation:
without
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" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and "k" ) and "l" ) and ("m" and ( not "n") ) ) and ("o" and ( not "p") ) ) and ("q" and ( not "r") ) ) and ("s" and ( not "t") ) ) and ("u" and "v" ) )

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 Acyl halides OR alpha,beta - unsaturated functional compounds OR Aromatic amines OR Benzyl and allyl halides OR C-Nitroso compounds OR Epoxides, Aziridines OR Hydrazines OR Hydroxylamines OR Isocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Carbenium ion formation 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: Nitrenium and/or Carbenium 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 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: Ring opening SN2 reaction 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 Mechanistic Domain: SNAr OR Monohaloarenes with Electron-Withdrawing Substituents OR Nitro compounds OR N-Nitroso compounds OR o- and p-Aminophenols and p-Phenylenediamines OR Phosphates and Their Derivatives OR Polyhaloalkanes 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 esters OR Activated alkyl or aryl esters OR alpha,beta-carbonyl compounds with polarized double bonds OR Diketones OR Isothiazolones derivatives 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: Quinone type compounds OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff base formation OR Mechanistic Domain: SN2 OR N-acylamides OR N-acylsulphonamides OR Quinone (di)imines OR Sulfates OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acetates OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR Mechanistic Domain: Acylation OR Mechanistic Domain: Schiff Base Formers OR Mono-carbonyls by Protein binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Discrete chemical AND Dissociating chemical by Substance Type

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Invalid by Substance Type

Domain logical expression index: "j"

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: "k"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "m"

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: "n"

Referential boundary: The target chemical should be classified as Benzenesulfonic ethers, methylation (Nongenotox) OR Halogenated benzene (Nongenotox) OR Hydrazine (Genotox) OR Primary aromatic amine,hydroxyl amine and its derived esters (Genotox) 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: "o"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Organic sulphonic salts by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "q"

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: "r"

Referential boundary: The target chemical should be classified as No alerts for in vivo mutagenicity by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.83

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.99

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information):
negative without metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 1535 without S9 metabolic activation it was estimated that sodium 3-methylsulphanilate does not exhibit positive gene mutation effect.
Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 1535 without S9 metabolic activation it was estimated that sodium 3-methylsulphanilate does not exhibit positive gene mutation effect.