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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:
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: 3391-83-1
SMILES: O=C1CCCCCCCCCOCCCCCO1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please see the attached OECD [Q]SAR Toolbox report.
These profiles are routinely combined for acute oral toxicity:
Toxic hazard classification by Crammer (Original and Enhanced).
Organic functional groups.
Lipinski Rule OASIS.
Structural similarity.
Chemical elements.
Additional sub-categorisation via filtering points by test conditions:
Test guideline.
Test type.
Test organisims (species).
Route of administration.
Reliability.
Substance type.
Test material equivalent to submission substance identity.

5. APPLICABILITY DOMAIN
The prediction is based on 5 values within the range 1.37 - 1.73, log(1/mol/kg)
Prediction confidence = ± 0.196, log(1/mol/kg) (95.0%)
Very high confidence in the result as indicated by the 95% confidence interval.

6. ADEQUACY OF THE RESULT
Predicted LD50 in rats is6.28E3(4E3;9.86E3) mg/kg with good confidence in the prediction.
Therefore giving good confidence to the prediction.

Data source

Materials and methods

Results and discussion

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
The predicted value is very similar to the other "Ether, Cyclic" and Lactone rings.
Predicted LD50 in rats is6.28E3(4E3;9.86E3) mg/kg with good confidence in the prediction.
Executive summary:

Predicted LD50 in rats is 6280 mg/kg.