Registration Dossier
Registration Dossier
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EC number: 204-516-9 | CAS number: 122-03-2
Eye irritation
Administrative data
- Endpoint:
- eye irritation: in vitro / ex vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Justification for type of information
1. SOFTWARE
OECD [Q]SAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox 3.4.0.17
Database version: 3.8.8/3.1.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 122-03-2
SMILES: CC(C)c1ccc(C=O)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please see the attached OECD [Q]SAR Toolbox report.
5. APPLICABILITY DOMAIN
The prediction is based on 10 neighbours' values, 4 of them equal to prediction.
Prediction confidence is measured by the p-value = 4.22E-09 (very strong confidence).
However, due to terminology used within the OECD QSAR Toolbox, 9 subatnces are also not classifiable. The single category member with "Unable to Classify" is negative in the in vivo follow up test.
6. ADEQUACY OF THE RESULT
The single in vitro result which has is “Unable to Classify” is for Category member No.10. However, the in vivo result for this substance is negative (REACH dossier).
Therefore, the predicted value seems predictive of the available experimental data on structurally similar read-across substances.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR using the OECD QSAR Toolbox
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 4-isopropylbenzaldehyde
- EC Number:
- 204-516-9
- EC Name:
- 4-isopropylbenzaldehyde
- Cas Number:
- 122-03-2
- Molecular formula:
- C10H12O
- IUPAC Name:
- 4-(propan-2-yl)benzaldehyde
- Test material form:
- liquid
Constituent 1
Results and discussion
In vitro
Results
- Irritation parameter:
- other: QSAR
- Run / experiment:
- QSAR report
- Value:
- 0
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- no indication of irritation
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
