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EC number: 250-938-1 | CAS number: 32162-27-9
Endpoint summary
Administrative data
Description of key information
Skin sensitiser, based on the results from evaluations using three QSAR models (Nexus Derek, Leadscope and Toxtree, WoE, Kr.2).
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 28-09-2020
- 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
Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.
2. MODEL (incl. version number)
Derek KB 2020 1.0. Version 1.0. Last Modified Date: 26/03/2020 09:28:54. Certified by: Lhasa Limited, Leeds, Yorkshire, UK.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC(C)(O)C1CCC(C)(O)CC1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR study result
- GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR study result
- Species:
- other: not applicable
- Strain:
- other: not applicable
- Sex:
- not specified
- Details on test animals and environmental conditions:
- not applicable
- Key result
- Remarks on result:
- positive indication of skin sensitisation
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- DEREK Nexus evaluation showed alerts for skin sensitisation. Therefore, the test substance is considered as skin sensitiser according to EU and UN GHS criteria.
- Executive summary:
DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the mutagenicity of the test substance.
The query structure does match structural alerts or examples for skin sensitisation in Derek. All the evaluations for several animals are PLAUSIBLE.
DEREK Nexus evaluation showed alerts for skin sensitisation. Therefore, the test substance is considered as skin sensitiser and classified into category 1, H317 according to EU and UN GHS criteria.
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 10-10-2020
- 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
Leadscope
2. MODEL (incl. version number)
Leadscope Model Applier v3.0.0-30
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC(C)(O)C1CCC(C)(O)CC1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR study result
- GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR study result
- Species:
- other: not applicable
- Strain:
- other: not applicable
- Details on test animals and environmental conditions:
- not applicable
- Key result
- Parameter:
- other: QSAR result
- Remarks on result:
- no indication of skin sensitisation
- Other effects / acceptance of results:
- The following Leadscope Model Applier Suites were used in the prediction of toxicity calls for the structure: Skin Sensitization
Model: LLNA Model v2
QSAR prediction: Negative - Interpretation of results:
- GHS criteria not met
- Conclusions:
- Leadscope evaluation showed no alerts for skin sensitisation.
- Executive summary:
Leadscope Model Applier v3.0.0-30 was used to predict the skin sensitisation potential of (1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.
The query structure was predicted as negative for skin sensitisation using Leadscope (LLNA Model v2).
Leadscope evaluation predicted (1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane as non-sensitiser to skin.
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 10-10-2020
- 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
2. MODEL (incl. version number)
Toxtree v3.1.0
Profiler applied: Skin Sensitisation reactivity domains
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC(C)(O)C1CCC(C)(O)CC1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached methodology document (as no QMRF is currently available for this model).
5. APPLICABILITY DOMAIN
See attached report
6. ADEQUACY OF THE RESULT
See attached report - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR study result
- GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR study result
- Species:
- other: not applicable
- Strain:
- other: not applicable
- Sex:
- not specified
- Details on test animals and environmental conditions:
- Not applicable
- Key result
- Remarks on result:
- other: Alerts for SN2 identified
- Other effects / acceptance of results:
- Structural alerts for skin sensitisation were identified with Toxtree.
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- Toxtree evaluation showed alerts for skin sensitisation.
- Executive summary:
Toxtree v3.1.0 was used to predict the skin sensitisation potential of the test substance.
Toxtree evaluation showed alerts for skin sensitisation. Alert for SN2 identified. Therefore, the test substance is considered as skin sensitiser and classified into Category 1, H317 according to EU and UN GHS criteria.
Referenceopen allclose all
QSAR study result
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Additional information:
Three QSARs predictions are available and considered as WoE (Kr.2)
Based on the results from evaluations using three QSAR models (Nexus Derek, Leadscope and Toxtree), the test substance is considered as skin sensitiser (worst case).
Justification for classification or non-classification
Harmonised classification:
The substance has no harmonised classification according to the Regulation (EC) No. 1272/2008 (CLP).
Self classification:
Based on the available data, the test substance is classified as skin sensitizer into Category 1, H317 according to the Regulation (EC) No.1272/2008 and to the GHS.
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