Registration Dossier

Diss Factsheets

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 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) 2.1.6
Author:
Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research
Bibliographic source:
VegaNIC v.1.1.0 (Core version 1.2.0)
Report date:
2015

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 sensitisation.

Test material

Constituent 1
Chemical structure
Reference substance name:
ethyl 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
EC Number:
937-617-8
Cas Number:
869501-51-9
Molecular formula:
C12H11F2N3O2
IUPAC Name:
ethyl 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylate
Constituent 2
Reference substance name:
ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
IUPAC Name:
ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
Details on test material:
SMILE: O=C(OCC)c2cn(Cc1c(F)cccc1F)nn2
InChI=1/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3

Results and discussion

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 of the Applicability Domain (AD) of the model.