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Toxicological information

Eye irritation

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Administrative data

Endpoint:
eye irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
Reliability:
1 (reliable without restriction)
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
OECD [Q]SAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox 3.4.0.17
Database version: 3.8.8/3.1.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 52475-86-2
SMILES: CC(C)=CCCC1CCC(C)(C=O)CC=1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please see the attached OECD [Q]SAR Toolbox report.
5. APPLICABILITY DOMAIN
The prediction is based on 7 neighbours' values, 5 of them equal to prediction.
Prediction confidence is measured by the p-value = 9.03E-13 (very strong confidence)
6. ADEQUACY OF THE RESULT
Negative for in vivo eye irritation.

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Unnamed
Year:
2007
Reference Type:
publication
Title:
Unnamed
Year:
2008

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 405 (Acute Eye Irritation / Corrosion)

Test material

Constituent 1
Chemical structure
Reference substance name:
1-methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
EC Number:
257-942-2
EC Name:
1-methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
Cas Number:
52475-86-2
Molecular formula:
C14H22O
IUPAC Name:
1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
Constituent 2
Chemical structure
Reference substance name:
1-methyl-3-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
EC Number:
257-941-7
EC Name:
1-methyl-3-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
Cas Number:
52474-60-9
Molecular formula:
C14H22O
IUPAC Name:
1-methyl-3-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde

Results and discussion

In vivo

Results
Remarks on result:
no indication of irritation

Applicant's summary and conclusion

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