Registration Dossier

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Remarks:
QSAR Toolbox
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#: 28754-28-1

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

5. APPLICABILITY DOMAIN
The substance was found to fall in the applicability domain of this method and results are considered relevant for risk assessment

6. ADEQUACY OF THE RESULT
see attachement

Data source

Reference
Reference Type:
other: Prediction of gene mutation
Title:
Unnamed
Year:
2018

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

Test material

Reference
Name:
Unnamed
Type:
Constituent
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: 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:

8(8Prediction 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

Prediction details

Predicted value: Negative

Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Genetic Toxicity -> Gene mutation

Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 3 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 27 values, 27 of them (100%) equal to predicted value

Prediction confidence is measured by the p-value: 1.31E-13

Database(s) used:

- Bacterial mutagenicity ISSSTY

- Genotoxicity OASIS

Category boundaries (applicability domain):

- Active descriptor(s) range:

- log Kow: from 3.22 to 4.23 - target chemical is in domain (log Kow (calculated): 3.62)

- Response range:

- Gene mutation: from Negative to Negative

Profilers:

- DNA binding by OASIS (primary grouping) - target chemical is in domain

- DNA binding by OECD (subcategorization) - target chemical is in domain

Additional data pruning:

Data inconsistency filter 42 value(s) from 6 chemical(s)

Manually eliminated data points:

none