Registration Dossier
Registration Dossier
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EC number: 279-282-4 | CAS number: 79817-52-0
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- other: QSAR Toolbox prediction
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 471 (Bacterial Reverse Mutation Assay)
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- Sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate
- EC Number:
- 279-282-4
- EC Name:
- Sodium 3-(4-methyl-2-nitrophenoxy)propanesulphonate
- Cas Number:
- 79817-52-0
- Molecular formula:
- C10H13NO6S.Na
- IUPAC Name:
- sodium 3-(4-methyl-2-nitrophenoxy)propane-1-sulfonate
- Details on test material:
- SMILES:Cc1ccc(OCCCS(=O)(=O)O{-}.[Na]{+})c(N(=O)=O)c1
Constituent 1
Results and discussion
Test results
- Key result
- Species / strain:
- other: QSAR Toolbox prediction of gene mutation
- Metabolic activation:
- not specified
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Remarks on result:
- other: Prediction confidence is measured by the p-value = 1.31E-05 (very strong confidence)
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "gene mutation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
and "b" )
and "c" )
and ("d"
and "e" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Aromatic nitro by DNA
binding by OECD
Domain
logical expression index: "b"
Similarity
boundary:Target:
Cc1ccc(OCCCS(=O)(=O)O{-}.[Na]{+})c(N(=O)=O)c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "c"
Similarity
boundary:Target:
Cc1ccc(OCCCS(=O)(=O)O{-}.[Na]{+})c(N(=O)=O)c1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "d"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.33
Domain
logical expression index: "e"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.58
Applicant's summary and conclusion
- Conclusions:
- Based on the analysis of OECD QSAR toolbox, the substance is non-mutagenic.
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