Registration Dossier

Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
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

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD 471 test guideline)
Principles of method if other than guideline:
The in silico study aims to predict the Ames Mutagenicity of the test item using the following QSAR models:
* Nexus DEREK v6.0.1
* OECD QSAR Toolbox v4.2 (profiling results)
* Danish QSAR Database
The final consensus result for Ames mutagenicity was derived by applying a consensus method on the reliable results derived for individual models.
Type of assay:
other: QSPR model adapted specifically from OECD 471 test guideline

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
impurity
Specific details on test material used for the study:
SMILES: O(c(c(O1)cc(c2)C(OCC)OCC)c2)C1

Results and discussion

Test results
Key result
Species / strain:
other: S. typhimurium
Remarks:
QSAR prediction
Metabolic activation:
not specified
Genotoxicity:
negative
Remarks:
QSAR prediction
Cytotoxicity / choice of top concentrations:
not specified
Remarks:
QSAR prediction
Vehicle controls validity:
not specified
Remarks:
QSAR prediction
Untreated negative controls validity:
not specified
Remarks:
QSAR prediction
True negative controls validity:
not specified
Remarks:
QSAR prediction
Positive controls validity:
not specified
Remarks:
QSAR prediction

Any other information on results incl. tables

* Results with OECD QSAR Toolbox v4.2:

Profiler

Result

DNA alerts for AMES by OASIS

No alert found

in vitro mutagenicity (Ames test) alerts by ISS

No alert found

As per the profiling results, the query substance was predicted as non-mutagenic.

 

* Results with Nexus DEREK:

Mutagenicity in vitro in bacterium, Escherichia coli and Salmonella typhimurium is INACTIVE: No misclassified or unclassified features.

* Results with Danish QSAR Database:

Model

Prediction

SciQSAR

Non-mutagenic

(outside the applicability domain)

Leadscope

Inconclusive

Case Ultra

Non-mutagenic

(inside the applicability domain)

Battery

Non-mutagenic

(outside the applicability domain)

Applicant's summary and conclusion

Conclusions:
Based on multiple QSAR models applied, the test item was predicted as non-mutagenic for the Ames mutagenicity test.