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Toxicological information

Acute Toxicity: oral

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Administrative data

Endpoint:
acute toxicity: oral
Type of information:
(Q)SAR
Adequacy of study:
supporting study
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:
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: 73398-85-3
SMILES: CC(CCC1C(C)=CCCC1(C)C)C=O
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 10 values within the range 0.771 - 2.01, log(1/mol/kg)
Prediction confidence = ± 0.228, log(1/mol/kg) (95.0%)
6. ADEQUACY OF THE RESULT
The LD50 prediction (5800 mg/kg) in rats is similar to the Klimisch 4 study where the LD50 was 9.1 ml/kg (7.0 - 11.8 ml/kg): Result in mg/kg : Density = 0.9165 g/cm3 at 20'C, thus LD50 = 9.1 ml x 0.9165g/cm3 = 8.34 g/kg
= 8340 mg/Kg.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Test guideline
Qualifier:
equivalent or similar to
Guideline:
other:
Version / remarks:
Experimental data taken from the OECD [Q]SAR Toolbox
Principles of method if other than guideline:
[Q]SAR prediction for CAS 73398-85-3

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal (CAS 73398-85-3) has a predicted LD50 of 5800 mg/kg with the OECD [Q]SAR Toolbox.