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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:
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: Eye irritation and corrosion

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is currently available for this endpoint from the model developer. Toxtree documentation discussing irritation profilers have been provided.

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 analysis.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
(R)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde
EC Number:
224-815-8
EC Name:
(R)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde
Cas Number:
4501-58-0
Molecular formula:
C10H16O
IUPAC Name:
(R)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde
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
Amount / concentration applied:
Other: not applicable.
Duration of treatment / exposure:
Other: not applicable.
Observation period (in vivo):
Other: not applicable.
Duration of post- treatment incubation (in vitro):
Other: not applicable.
Number of animals or in vitro replicates:
Other: not applicable.
Details on study design:
QSAR analysis

Results and discussion

In vitro

Results
Irritation parameter:
other: Toxtree prediction
Remarks on result:
positive indication of irritation
Other effects / acceptance of results:
Other effects / acceptance of results
Structural alerts were identified for eye irritation/corrosion for the test substance using Toxtree v3.1.0.

Applicant's summary and conclusion

Interpretation of results:
Category 2 (irritating to eyes) based on GHS criteria
Conclusions:
Toxtree evaluation showed alerts for eye irritation/corrosion. Therefore, the test substance is classified into category 2, H319 according to the Regulation (EC) No. 1272/2008.
Executive summary:

 



Toxtree v3.1.0 was used to predict the eye irritation/corrosion potential of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.


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


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