Registration Dossier
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EC number: 277-232-6 | CAS number: 73019-09-7
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro, other
- Remarks:
- QSAR record
- 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 adequate and reliable documentation / justification
- Remarks:
- Data predicted by OECD Toolbox v4.1. OECD Toolbox uses a valid estimation method; the substance was found to fall in the applicability domain of this method and results are considered relevant for risk assessment
- Justification for type of information:
- 1. SOFTWARE
QSAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 73019-09-7
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: gene mutation
see attachement
5. APPLICABILITY DOMAIN
The prediction is valid, even if the tool states that the substance in not in the applicability domain for log Kow. The log Kow is - incorrectly - calculated to be about 3. Due to the ionic properties in the structure, most tools are not able to calculate the log Kow in ionised substances. The correct log Kow of this substance is about -1.
6. ADEQUACY OF THE RESULT
see attachement
Data source
Reference
- Reference Type:
- other: Prediction of gene mutation
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- GLP compliance:
- no
Test material
- Reference substance name:
- 1,3,3-trimethyl-2-[[methyl(p-tolyl)hydrazono]methyl]-3H-indolium methyl sulphate
- EC Number:
- 277-232-6
- EC Name:
- 1,3,3-trimethyl-2-[[methyl(p-tolyl)hydrazono]methyl]-3H-indolium methyl sulphate
- Cas Number:
- 73019-09-7
- Molecular formula:
- C20H24N3.CH3O4S
- IUPAC Name:
- 1,3,3-trimethyl-2-[[methyl(p-tolyl)hydrazono]methyl]-3H-indolium methyl sulphate
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Test results
- Key result
- Species / strain:
- not specified
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Additional information on results:
- Predicted endpoint: gene mutation, Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Gene mutation I
Data gap filling method: Read-across analysis - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Applicant's summary and conclusion
- Conclusions:
- Based on the QSAR prediction results, the test substance has no mutagenic properties
- Executive summary:
Prediction summary
Predicted endpoint: Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Gene mutation I
Data gap filling method: Read-across analysis
Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 4 neighbours
Active descriptor: log Kow (calculated)
Data usage: All values
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 37 values, 31 of them (83.8%) equal to predicted value
Prediction confidence is measured by the p-value: 3.64E-10
Profiles used for grouping/subcategorization
OECD HPV Chemical Categories (primary grouping) - Alkyl Sulfates, Alkane Sulfonates and Olefin Sulfonates
Analogue(s) selection (OECD principle 3 - Applicability domain)
Database(s) used:
- Bacterial mutagenicity ISSSTY
- Genotoxicity OASIS
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from -1.65 to 1.69 - target chemical is out of domain
The tool states that the substance is not in the applicability domain for log Kow. The log Kow is - incorrectly - calculated to be about 2.87. Due to the ionic properties in the structure, most tools are not able to calculate the log Kow in ionised substances correctly. The correct log Kow of this substance is about -1. Hence, the substance is within the applicability domain for Log Kow.
- Response range:
- Gene mutation: from Negative to Positive
Profilers:
- OECD HPV Chemical Categories (primary grouping) - target chemical is in domain
Additional data pruning:
none
Manually eliminated data points:
none
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