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Toxicological information

Skin sensitisation

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Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR model
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
25/08/2017
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:
Nexus v2.1.1

2. MODEL:
Derek Nexus v5.0.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CC1=CC[C@H]2C[C@@H]1C2(C)C


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:
See attached QMRF

5. APPLICABILITY DOMAIN:
See attached prediction report

6. ADEQUACY OF THE RESULT:
See attached prediction report

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Computer prediction of possible toxic action from chemical structure; The DEREK system.
Author:
Sanderson DM & Earnshaw C
Year:
1991
Bibliographic source:
Human and Experimental Toxicology 10, 261
Reference Type:
publication
Title:
Using argumentation for absolute reasoning about the potential toxicity of chemicals.
Author:
Judson PN, Marchant CA & Vessey JD
Year:
2003
Bibliographic source:
Journal of Chemical Information and Computer Sciences 43, 1364-1370
Reference Type:
publication
Title:
In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic.
Author:
Marchant CA, Briggs KA & Long A
Year:
2003
Bibliographic source:
Toxicology Mechanisms and Methods 18, 177–187
Reference Type:
publication
Title:
Assessing confidence in predictions made by knowledge-based systems.
Author:
Judson PN, Stalford SA & Vessey J.
Year:
2013
Bibliographic source:
Toxicology Research 2, 70-79

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
Derek Nexus is a proprietary, rule-based expert system for the prediction of toxicity. Its knowledge base is composed of alerts, examples and reasoning rules which may each contribute to the predictions made by the system. Each alert in Derek describes a chemical substructure believed to be responsible for inducing a specific toxicological outcome (often referred to as a toxicophore). Alerts are derived by experts, using toxicological data and information regarding the biological mechanism of action. Where relevant, metabolism data may be incorporated into an alert, enabling the prediction of compounds which are not directly toxicity but are metabolised to an active species. The derivation of each alert is described in the alert comments along with supporting references and example compounds where possible. By reporting this information to the user, Derek provides highly transparent predictions. The use of structural alerts for the prediction of toxicity is both widely understood and the subject of many publications. Derek Nexus makes predictions for and against toxicity through reasoning. For the endpoint of skin sensitisation, predictions for toxicity decrease in confidence in the following order: certain> probable>plausible>equivocal. Predictions against toxicity increase in confidence in the following order: doubted
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Specific details on test material used for the study:
not applicable

Results and discussion

In vitro / in chemico

Results
Key result
Parameter:
other: EC3% (predicted)
Value:
9.6
Other effects / acceptance of results:
Reasoning summary:
Prediction strength: EQUIVOCAL
Alert matched: 712 Terpenoid
Please refer to the attached prediction report for further details about this alert.

Applicant's summary and conclusion

Interpretation of results:
Category 1B (indication of skin sensitising potential) based on GHS criteria
Conclusions:
(-)-alpha-Pinene is predicted as moderate sensitiser to the skin (predicted LLNA EC3%: 9.6) using Derek Nexus v5.0.2.
The prediction is based on the triggered structured alert for terpenoids.
The prediction strength is Equivocal.
Executive summary:

Based on the derived prediction using Derek Nexus v5.0.2, (-)-alpha-pinene is predicted as moderate sensitiser to the skin with a predicted LLNA EC3 of 9.6% and a prediction strength as Equivocal. This substance triggered a skin sensitisation alert for terpenoids.

Therefore, (-)-alpha-pinene is classifed as skin sensitiser category 1B.