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EC number: 600-569-0 | CAS number: 104491-84-1
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- genetic toxicity in vitro, other
- Remarks:
- QSAR record
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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#: 104491-84-1 consisting of CAS#: 23119-35-9 and CAS#: 15114-15-5
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached report
5. APPLICABILITY DOMAIN
see attached report
6. ADEQUACY OF THE RESULT
see attached report
with exception of the log Kow - due to the insolubility of the test substance in water - the substance lies well within the aplicability domain. The fact that the log Kow of the test substance is higher than that of the comparable stuctures in tha database does not affect the validity of the prediction. The test substance and the substances used for read-across are anthraquinonic structures. These structures are known to react weakly positive in the one or other salmonella strain in one assay, could however be negative in the next assay. The ambiguoues structures usually are negative in mammalian cells an in in-vivo studies.
The higher log Kow of the test substance means that it is less bioavailable compared to the substances of the applicability domain and hence the substance is less likely to cause any effect in humans.
Data source
Reference
- Reference Type:
- other: Prediction of gene mutation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
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
- Type of assay:
- other: prediction
Test material
- Reference substance name:
- Reaction mass of 4,8-diamino-2-[4-(2-ethoxyethoxy)phenyl]-1,5-dihydroxy-9,10-anthraquinone and 4,8-diamino-2-(4-ethoxyphenyl)-1,5-dihydroxy-9,10-anthraquinone
- EC Number:
- 600-569-0
- Cas Number:
- 104491-84-1
- Molecular formula:
- C24H22N2O6 C22H18N2O5
- IUPAC Name:
- Reaction mass of 4,8-diamino-2-[4-(2-ethoxyethoxy)phenyl]-1,5-dihydroxy-9,10-anthraquinone and 4,8-diamino-2-(4-ethoxyphenyl)-1,5-dihydroxy-9,10-anthraquinone
- 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 (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Genetic Toxicity -> Gene mutation
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 5 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 52 values, 36 of them (69,2%) equal to predicted value
Prediction confidence is measured by the p-value: 1,33E-07
Mechanistic interpretation / Adequacy of the prediction:with exception of the log Kow - due to the insolubility of the test substance in water - the substance lies well within the aplicability domain. The fact that the log Kow of the test substance is higher than that of the comparable stuctures in tha database does not affect the validity of the prediction. The test substance and the substances used for read-across are anthraquinonic structures. These structures are known to react weakly positive in the one or other salmonella strain in one assay, could however be negative in the next assay. The ambiguoues structures usually are negative in mammalian cells an in in-vivo studies.
The higher log Kow of the test substance means that it is less bioavailable compared to the substances of the applicability domain and hence the substance is less likely to cause any effect in humans. - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Remarks:
- Constutuent 1
Applicant's summary and conclusion
- Conclusions:
- Based on the QSAR prediction results, the test substance has no mutagenic properties
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