Registration Dossier

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
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 v4.0. 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#: 10114-46-2

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:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
GLP compliance:
no
Type of assay:
other: read across

Test material

Reference
Name:
Unnamed
Type:
Constituent

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 59 values, 49 of them (83.1%) equal to predicted value
Prediction confidence is measured by the p-value: 5.05E-15
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 59 values, 49 of them (83.1%) equal to predicted value

Prediction confidence is measured by the p-value: 5.05E-15