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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Toxicological information

Skin sensitisation

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Administrative data

skin sensitisation: in chemico
Type of information:
Adequacy of study:
supporting study
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference Type:
study report
Report date:

Materials and methods

Test guideline
no guideline followed
Principles of method if other than guideline:
- Software tool(s) used including version: OASIS TIMES v2.27.19.13
- Model(s) used: Skin sensitization with autoxidation, v. 21.26 (Algorithm)
- Reporting Format: The QPRF (QSAR Prediction Reporting Format) v.1.4 is a harmonised template for summarising and reporting substance-specific predictions generated by (Q)SAR models. The present QPRF is generated by LMC software, University "Prof. As. Zlatarov", Bourgas, Bulgaria
- Appropriate measures of goodness-of–fit, robustness and predictivity:
External Validation: Not performend
Statistics for goodness-of-fit: For 875 chemicals, the TIMES-SS model was able to predict correctly 90% of the strong sensitizers, 55% of the weak sensitizers and 77% of the non-sensitizers, i.e., an overall performance of 78 %. Sensitivity: 78 %. Specificity: 77 %.
- Model predictions are based on simulation of skin metabolism and covalent interactions with proteins.
GLP compliance:
Justification for non-LLNA method:
1-Methylimidazole is corrosive to the skin, therefore, an skin sensitisation study is not required according to REACH regulation (1907/2006) Annex VII, 8.3, column 2.

Test material

Constituent 1
Chemical structure
Reference substance name:
EC Number:
EC Name:
Cas Number:
Molecular formula:

Results and discussion

In vitro / in chemico

other: The chemical is out of the interpolation structural space.
Other effects / acceptance of results:
Applicability domain:
I: Parameter domain: log Kow (calulcated): 0.61 (in domain), MW (calculdated): 82.1Da (in domain)
II. strucural fragment domain: The following ACF are identified: Fragments in correctly predicted training chemicals – 66.67%. Fragments in non-correctly predicted training chemicals – 0.00%. Fragments not present in the training chemicals – 33.33%. CONCLUSION: The chemical is out of the interpolation structural space
III. Mechanistic domain: Interpolation space. Domain result: N/A

Any other information on results incl. tables

List of metabolites of the parental chemicals with their predicted value (although out of domain):

- Methylimidazole: Non sensitiser

- Imidazole: Non sensitiser

Applicant's summary and conclusion

Interpretation of results:
study cannot be used for classification
(out of domain)