Registration Dossier
Registration Dossier
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EC number: 265-747-9 | CAS number: 65405-84-7
Acute Toxicity: oral
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:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- 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 substance name:
- α,2,6,6-tetramethyl-2-cyclohexene-1-butyraldehyde
- EC Number:
- 277-458-5
- EC Name:
- α,2,6,6-tetramethyl-2-cyclohexene-1-butyraldehyde
- Cas Number:
- 73398-85-3
- Molecular formula:
- C14H24O
- IUPAC Name:
- 2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal
Constituent 1
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.
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