Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 209-984-8 | CAS number: 600-14-6
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- in silico structural alerts
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Toxtree v3.1
2. MODEL
1. SOFTWARE
Toxtree v3.1
2. MODEL
Skin irritation/skin corrosion
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCC(=O)C(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skin irritation
- Unambiguous algorithm: Structural alerts for skin irritation
- Defined domain of applicability: Not reported
- Appropriate measures of goodness-of-fit and robustness and predictivity: Not reported
- Mechanistic interpretation: Toxtree applies structural alerts to identify potentially irritating chemicals
5. APPLICABILITY DOMAIN
1
- Descriptor domain: Toxtree applies structural alerts to identify potentially irritating chemicals
- Structural and mechanistic domains: Toxtree applies structural alerts to identify potentially irritating to skin
chemicals
- Similarity with analogues in the training set: Not reported
6. ADEQUACY OF THE RESULT
Toxtree is an established model for predicting the genotoxicity of chemicals based on structural alerts. Therefore, the prediction is considered valid despite the limited documentation.
Data source
Reference
- Reference Type:
- other:
- Title:
- ToxtreeToxtree: Toxic Hazard Estimation
- Author:
- Ideaconsult
- Year:
- 2 018
- Bibliographic source:
- ToxtreeToxtree: Toxic Hazard Estimation
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Software tool(s) used including version: Toxtree v3.1
- Model(s) used: Skin irritation/skin corrosion
- Model description: see field 'Attached justification'
Test material
- Reference substance name:
- Pentane-2,3-dione
- EC Number:
- 209-984-8
- EC Name:
- Pentane-2,3-dione
- Cas Number:
- 600-14-6
- Molecular formula:
- C5H8O2
- IUPAC Name:
- pentane-2,3-dione
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Not applicable.
Results and discussion
In vitro
Results
- Irritation / corrosion parameter:
- other: Structural alert
- Run / experiment:
- QSAR model
- Value:
- > 0
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- positive indication of irritation
In vivo
- Irritant / corrosive response data:
- Irritating
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The test material was considered irritating based on structural alerts.
- Executive summary:
The test material was considered irritating based on structural alerts.
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.
