Hexane-1,2,6-triol

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

in silico toxicity prediction by Sarah Nexus

Type of information:

(Q)SAR

Adequacy of study:

supporting 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

Justification for type of information:

1. SOFTWARE
Nexus: 2.1.1
Sarah Nexus: 2.0.1

2. MODEL (incl. version number)
Sarah Model 1.1.19

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: OCCCCC(O)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
Sarah Nexus is used for the prediction of the outcome of bacterial mutagenicity testing in the Ames test as required in REACH Annex VII, 8.4.1. The model is able to predict to outcome of bacterial mutagenicity testing (for more details see the attached QMRF).

- Unambiguous algorithm:
Sarah Nexus 2.0.1 makes predictions for mutagenicity using fragment-based structural hypotheses derived from a statistically learned self-organising hypothesis network (SOHN) built using bacterial reverse mutation test data for 9507 compounds (for more details see the attached QMRF).

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
The applicability domain of Sarah Nexus is defined by comparing the structural fragments present in the training set with those present in the query compound. If all of the atoms in the query compound are covered by structural fragments found in the Sarah Nexus training set, as it is the case with the test item (see the attached Sarah Report), then the query compound is considered inside the applicability domain of the model (for more details see the attached QMRF).

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The described prediction represents a reliable prediction for negative mutagenicity of the test item and is therefore considered adequate supportive to fulfill the information requirement described in Annex VII section 8.4.1.

Data source

Reference

Title:

Sarah Nexus 2.0.1

Year:

2016

Bibliographic source:

Lhasa Limited

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version:
Nexus: 2.1.1, Sarah Nexus: 2.0.1

- Model(s) used:
Sarah Model 1.1.19

- Model description: see field 'Justification for non-standard information'

- Justification of QSAR prediction: see field 'Justification for type of information'

-References:
Hanser T, Barber C, Rosser E, Vessey JD, Webb SJ & Werner S (2014). Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge. Journal of Cheminformatics 6:21.

Barber C, Cayley A, Hanser T, Harding A, Heghes C, Vessey JD, Werner S, Weiner SK, Wichard J, Giddings A, Glowienke S, Parenty A, Brigo A, Spirkl HP, Amberg A, Kemper R & Greene N (2016). Evaluation of a statistics-based Ames mutagenicity QSAR model and interpretation of the results obtained. Regulatory Toxicology and Pharmacology 76, 7-20.

Test material

Test material information

Constituent 1

Reference substance name:

Hexane-1,2,6-triol

EC Number:

203-424-6

EC Name:

Hexane-1,2,6-triol

Cas Number:

106-69-4

Molecular formula:

C6H14O3

IUPAC Name:

hexane-1,2,6-triol

Specific details on test material used for the study:

Smiles: OCCCCC(O)CO

Results and discussion

Test results

Genotoxicity:

negative

Remarks on result:

no mutagenic potential (based on QSAR/QSPR prediction)

Any other information on results incl. tables

The compound is predicted to be negative with 67% confidence for the 'Mutagenicity in vitro' endpoint in the model: 'Sarah Model - 1.1.19'. Supporting hypotheses containing similar examples from the training set have been found.

Applicant's summary and conclusion

Conclusions:

The described Sarah Nexus prediction represents a reliable prediction for negative mutagenicity of the test item and is therefore considered adequate supportive to fulfill the information requirement for bacterial mutagenicity.