Registration Dossier
Registration Dossier
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EC number: 228-475-1 | CAS number: 6277-14-1
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
2. MODEL (incl. version number)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2018
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSAR R.6
Test material
- Reference substance name:
- (3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid
- EC Number:
- 228-475-1
- EC Name:
- (3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid
- Cas Number:
- 6277-14-1
- Molecular formula:
- C32H48O5
- IUPAC Name:
- (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
- Test material form:
- solid
Constituent 1
Results and discussion
In vivo
Results
- Irritation parameter:
- other: QSAR predicted
- Remarks on result:
- other: Alert not fired at the selected reasoning level
- Other effects:
- (3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid: alert not fired at the select reasoning level (DEREK)
Applicant's summary and conclusion
- Interpretation of results:
- other: no alert
- Conclusions:
- The query structure does not match any structural alterts or examples for skin irritation in DEREK
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