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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Remarks:
QSAR
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
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
SMILES: Cc1ccc(Nc2ccc(NCCC[N+](C)(C)C)c3C(=O)c4ccccc4C(=O)c23)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: gene mutation
see attachment

5. APPLICABILITY DOMAIN
see attachment

6. ADEQUACY OF THE RESULT
The substance lies well within the aplicability domain

Data source

Reference
Reference Type:
other: Prediction of gene mutation
Title:
Unnamed
Year:
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: read across

Test material

Constituent 1
Chemical structure
Reference substance name:
3-[[9,10-dihydro-9,10-dioxo-4-[(p-tolyl)amino]-1-anthryl]aminopropyl]trimethylammonium methyl sulphate
EC Number:
276-896-4
EC Name:
3-[[9,10-dihydro-9,10-dioxo-4-[(p-tolyl)amino]-1-anthryl]aminopropyl]trimethylammonium methyl sulphate
Cas Number:
72828-93-4
Molecular formula:
C27H30N3O2.CH3O4S C28H33N3O6S
IUPAC Name:
trimethyl[3-({4-[(4-methylphenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)propyl]azanium methyl sulfate
Test material form:
solid: particulate/powder

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 22 values, 14 of them (63.6%) equal to predicted value
Prediction confidence is measured by the p-value: 0.00349
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:

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 22 values, 14 of them (63.6%) equal to predicted value

Prediction confidence is measured by the p-value: 0.00349