Pin-2(3)-ene

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

QSAR model

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

10/08/2018

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:
Nexus v2.2.1

2. MODEL:
Derek Nexus v6.0.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CC1=CCC2CC1C2(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

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference 1

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 2

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 3

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 4

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

Test material information

Constituent 1

Reference substance name:

Pin-2(3)-ene

EC Number:

201-291-9

EC Name:

Pin-2(3)-ene

Cas Number:

80-56-8

Molecular formula:

C10H16

IUPAC Name:

2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

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 v.6.0.1.
The prediction is based on the triggered structured alert for terpenoids.
The prediction strength is Equivocal.

Executive summary:

Based on the prediction derived using Derek Nexus v6.0.1, 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.