Registration Dossier

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: Structure-activity relationship assessed in silico ((Q)SAR model)
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
2011
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: The reliability can not be assessed because the model documentation is not yet detailed enough to allow a proper assessment.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: report of QSAR model
Title:
CAESAR QSAR model for Skin Sensitization, DEX-2
Year:
2011
Bibliographic source:
CAESAR QSAR model for Skin Sensitization - version 1.0.0.8

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Structure-activity relationship assessed in silico ((Q)SAR ) model.
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
EC Number:
700-683-1
Cas Number:
853950-77-3
Molecular formula:
C14H12N4O3S
IUPAC Name:
2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
Constituent 2
Reference substance name:
Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)[N+](=O)[O-]
IUPAC Name:
Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)[N+](=O)[O-]

Results and discussion

Any other information on results incl. tables

The model output shows that the substance could be a skin sensitizer.

Skin sensitizer class: Active

Class indices: Active=1, Inactive=0

Applicant's summary and conclusion

Interpretation of results:
other: inconclusive
Remarks:
Criteria used for interpretation of results: EU
Conclusions:
The model output shows that the substance could be a skin sensitizer. However, the study is disregarded because the reliability can not be assessed (the model documentation is not yet detailed enough to allow a proper assessment).