Registration Dossier

Administrative data

Endpoint:
eye irritation
Remarks:
other: in silico prediction
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:
Eye irritation was estimated by using ACD/Percepta QSAR model and Toxtree decision rule system.
GLP compliance:
no

Results and discussion

Any other information on results incl. tables

Name

ACD/Percepta prediction

Toxtree prediction

Consensus prediction

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

NOT EYE IRRITANT

(not reliable)

NOT EYE IRRITANT

(na*)

NOT EYE IRRITANT

 (na*)

ACD/Percepta predicted 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile as NOT eye irritant, with a probability to cause eye irritation equal to 0.25. No training compounds with similarity greater than 0.5 with respect to the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile were found. Thus, the prediction was assessed as not reliable.

Toxtree predicted the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile as NOT eye irritant, since the target does not fulfil any inclusion rule while it meets the rule related to compounds containing Carbon (C), Hydrogen (H), Oxygen (O), Nitrogen (N) and Halogen (Hal) atoms with aqueous solubility < 0.1 g/L (target EPISuite/WSKOWWIN estimated aqueous solubility = 0.006 g/L).

Applicant's summary and conclusion

Interpretation of results:
not irritating
Remarks:
Migrated information
Conclusions:
Since ACD/Percepta prediction 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile resulted to be not reliable, based on Toxtree prediction, it was conclude that the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile is predicted as NOT EYE IRRITANT. A detailed assessment of the reliability of the prediction is not provided.