Benzonitrile, 2-chloro-4-[1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl]-

Skin sensitisation

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

Test material information

Constituent 1

Reference substance name:

2-chloro-4-[1-(oxan-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-(oxan-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.