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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

Referenceopen allclose all

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

QSAR study result

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.

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.