Registration Dossier
Registration Dossier
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EC number: 267-090-3 | CAS number: 67786-14-5
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
QSAR dyes R&C version 5.2 on 10-11-17
2. MODEL (incl. version number)
QSAR skin sensitization (v. 2.0)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
EC No.: 267-090-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skin senitisation
- Unambiguous algorithm: The developed model is based on locàl similàrity based on à set of molecular descriptors
- Defined domain of applicability: A model report is provided informing about the limitations of eàch prediction in its structural domain and response space.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Procedures to understand if the model is able to reliàbly predict skin sensitization for external test samples were properly applied.
- Mechanistic interpretation: see attachment
5. APPLICABILITY DOMAIN
see attachment Skin Sensitzation QSAR Model
6. ADEQUACY OF THE RESULT
see attachment Sensitisation QSAR 267-090-3 - Acid Red 337
Data source
Reference
- Reference Type:
- other: QSAR Report
- Title:
- Unnamed
- Year:
- 2 017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Practical guide How to use and report (Q)SARs
- Principles of method if other than guideline:
- SKIN SENSITIZATION QSAR MODEL
REPORT N. 08 – 29/04/2016
Project: Study of potential toxicity of dyes by read-across approach and QSAR modelling
Developed by:
Milano Chemometrics and QSAR Research Group, Dept. Earth and Environmental Sciences, University Milano-Bicocca, Italy - GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR prediction
Test material
- Reference substance name:
- Sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]azo]naphthalene-2-sulphonate
- EC Number:
- 267-090-3
- EC Name:
- Sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]azo]naphthalene-2-sulphonate
- Cas Number:
- 67786-14-5
- Molecular formula:
- C17H12F3N3O4S.Na
- IUPAC Name:
- sodium 6-amino-4-hydroxy-5-[[2-(trifluoromethyl)phenyl]azo]naphthalene-2-sulphonate
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Remarks on result:
- no indication of skin sensitisation
- Other effects / acceptance of results:
- QSAR skin sensitization (v. 2.0)
Applicability domain: in applicability domain
QSAR prediction: not sensitizing
Reliability score: 0.43
Number of similar structures: 8
Average similarity to nearest structures: 0.63
Occurrence frequency Positive: 0.38
Occurrence frequency Negative: 0.62
Skin sensitization alerts: none
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- QSAR prediction: not sensitizing
- Executive summary:
QSAR skin sensitization (v. 2.0)
Applicability domain: in applicability domain
QSAR prediction: not sensitizing
Reliability score: 0.43
Number of similar structures: 8
Average similarity to nearest structures: 0.63
Occurrence frequency Positive: 0.38
Occurrence frequency Negative: 0.62
Skin sensitization alerts: none
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.
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