Registration Dossier
Registration Dossier
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EC number: 941-996-5 | CAS number: 1297537-35-9
Skin irritation / corrosion
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 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
Constituent 1
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.
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