Registration Dossier

Administrative data

Endpoint:
skin irritation / corrosion
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:
Skin irritation was estimated by using ACD/Percepta QSAR model and Toxtree decision rule system.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

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 SKIN IRRITANT

(not reliable)

NOT SKIN IRRITANT (na*)

NOT SKIN IRRITANT (na*)

Toxtree predicts the skin irritation caused by a chemical according to the EU risk phrases (R34: Causes burns; R35: Causes severe burns; R38: Irritating to skin), based on physicochemical property exclusion rules and structural inclusion rules. Toxtree predicted the target 2-chloro-4-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-5-yl)benzonitrile as NOT skin 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 SKIN IRRITANT. A detailed assessment of the reliability of the prediction is not provided.