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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation, 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
No QMRF is currently available for this irritation endpoints from the model developer. See attached documentation from Nexus Derek discussing irritation endpoints.

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR study result
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
(1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
EC Number:
250-938-1
EC Name:
(1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
Cas Number:
32162-27-9
Molecular formula:
C10H16O
IUPAC Name:
(1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
Test material form:
liquid

Test animals / tissue source

Species:
other: not applicable
Strain:
other: not applicable

Test system

Vehicle:
other: not applicable
Controls:
other: not applicable
Duration of treatment / exposure:
not applicable
Observation period (in vivo):
not applicable
Duration of post- treatment incubation (in vitro):
not applicable
Number of animals or in vitro replicates:
not applicable

Results and discussion

In vitro

Results
Irritation parameter:
other: QSAR result
Remarks on result:
positive indication of irritation

Applicant's summary and conclusion

Interpretation of results:
Category 2 (irritating to eyes) based on GHS criteria
Conclusions:
DEREK Nexus evaluation showed alerts for eye irritation/corrosion.
Executive summary:

DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the eye irritation/corrosion potential  of (1α,2β,4β,6α)-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

The query structure does match structural alerts or examples for eye irritation/corrosion in Derek. 

 DEREK Nexus evaluation showed alerts for eye irritation. Therefore, the test substance is considered as irritating to eyes and classified into category 2, H319 according to CLP and UN GHS criteria.

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