Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
other: Calculation
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
1 (reliable without restriction)
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: OASIS TIMES v2.27.19.13

2. MODEL (incl. version number): v.21.26

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CAS No.: 78-83-1, Smiles Code: CC(C)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: skin sensitization
- Unambiguous algorithm: skin sensitization with autoxidation
- Defined domain of applicability: Isobutanol is in the applicability domain of the model
- Appropriate measures of goodness-of-fit and robustness and predictivity: For substances in the applicability domain, a predictivity of 100 % was found for 100 industrial chemicals for the distinction of non-sensitizers of GHS Category 1.
- Mechanistic interpretation: Model predictions are based on simulation of skin metabolism and covalent interactions with proteins.

5. APPLICABILITY DOMAIN
- Descriptor domain: The chemical fulfills the general properties requirements and is in the interpolation structural space.
- Structural and mechanistic domains: N/A
- Similarity with analogues in the training set: not reported

6. ADEQUACY OF THE RESULT
The substance falls within the applicability domain of the model and the predictivity of the model for substance within its applicability domain was found to be reliable. Therefore, the preditction of isobutanol as a non-sensitizer is considered acceptable for the purposes of EC 1907/2006 and classification and labelling according to GHS criteria.

For further information see attached files for justification (QMRF & QPRF)

Data source

Reference
Reference Type:
other: QSAR
Title:
Unnamed
Year:
2008

Materials and methods

Principles of method if other than guideline:
A quantitative structure-activity relationship (QSAR) system for the estimation of the skin sensitization potency that incorporates skin metabolism and consideres the potential of parent chemicals and/or their activated metabolites to react with skin proteins. A chemically divers training set was used and their skin sensitization potency assigned to one of three classes.

Test material

Constituent 1
Chemical structure
Reference substance name:
2-methylpropan-1-ol
EC Number:
201-148-0
EC Name:
2-methylpropan-1-ol
Cas Number:
78-83-1
Molecular formula:
C4H10O
IUPAC Name:
2-methylpropan-1-ol

Results and discussion

In vivo (LLNA)

Results
Key result
Parameter:
EC3
Remarks on result:
no indication of skin sensitisation based on QSAR/QSPR prediction

Any other information on results incl. tables

The QSAR program calculated a negative sensitization potential of the test substance.

OASIS Times Mix V.2.25.8 assessed 2 -methylpropan-1 -ol and one metabolite as non sensitiser.

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met