Registration Dossier

Administrative data

Endpoint:
skin sensitisation
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
other: The study results are disregarded as the substance is out of the the Applicability Domain (AD) of the model.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
publication
Title:
Skin Sensitisation model (CAESAR) (version 2.1.3)
Author:
Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
Bibliographic source:
VegaNIC v.1.0.6
Report Date:
2013

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSARs R6, May 2008
Principles of method if other than guideline:
General model for estimating the skin sensitization.

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
SMILE: Brc1ccc(cc1)C(C(=O)O)(C)C

InChI: InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)

Results and discussion

Any other information on results incl. tables

Model assessment:

Prediction is "sensitizer", but the result may be not reliable as the following issues were observed:

- only moderately similar compounds with known experimental value in the training set have been found

- a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments

Details are provided in attachment on the section: "attached full study report".

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
The obtained results are disregarded as the substance is out from the applicability domain of the model.