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Diss Factsheets

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: in silico predictions
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Report date:
2015

Materials and methods

Principles of method if other than guideline:
Estimated by employing Vega QSAR statistical model and Toxtree decision rule system.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
2-chloro-4-[1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl]benzonitrile
EC Number:
941-996-5
Cas Number:
1297537-35-9
Molecular formula:
C15H14N3ClO
IUPAC Name:
2-chloro-4-[1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl]benzonitrile

Results and discussion

Any other information on results incl. tables

Name

Vega prediction

Toxtree prediction

Consensus prediction

2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile

SKIN SENSITIZER

(not reliable)

NOT SKIN SENSITIZER

(na*)

NOT SKIN SENSITIZER

(na*)

Vega predicted the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile as skin sensitizers. However,the prediction was assessed as not reliable (ADI = 0.33)due to the fact that only moderately similar compounds with known experimental value in the training set have been found and 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.

Toxtreepredicted the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile asNOTskin sensitizers, since it did not identify any skin sensitization reactivity domain alert. A detailed assessment of the reliability of the prediction is not provided by Toxtree.

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: expert judgment
Conclusions:
In the consensus assessment only reliable predictions are to be taken into account. In the case of the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile, Vega prediction resulted to be not reliable, while Toxtree did not identify any skin sensitization reactivity domain alert, leading to a NEGATIVE prediction for skin sensitization. A detailed assessment of the reliability of the consensus prediction was not possible.