Registration Dossier
Registration Dossier
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EC number: 615-230-2 | CAS number: 70983-53-8
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2016-11-16 to 2016-1-16
- 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
US EPA T.E.S.T. (Toxicity Estimation Software Tool)
2. MODEL (incl. version number)
T.E.S.T. Version 4.2. Oral rat LD50. Nearest neighbor method
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Oral rat acute toxicity
- Unambiguous algorithm: Nearest neighbor method
- Defined domain of applicability: If similar test set chemicals were predicted well relative to the entire test set, and the predicted value matches the experimental values for similar chemicals in the training set, it is considered that the the chemical falls in the applicability domain.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Mean absolute error of similarity coefficient >=0.5 (external test set): 0.33
Mean absolute error of similarity coefficient >=0.5 (training set): 0.23-0.28
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
Similar test set chemicals were predicted well relative to the entire test set, and the predicted value matches the experimental values for similar chemicals in the training set. It is considered that the the chemical falls in the applicability domain.
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The predictions are valuable information for the purpose of classification and labelling
Data source
Reference
- Reference Type:
- other: (Q)SAR Prediction Report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- (3-Icos-2-enyl)-dihydro-furan-2,5-dion
- Molecular formula:
- C24H42O3
- IUPAC Name:
- (3-Icos-2-enyl)-dihydro-furan-2,5-dion
- Test material form:
- not specified
Constituent 1
- Specific details on test material used for the study:
- CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
Results and discussion
Effect levelsopen allclose all
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- ca. 11 710.7 mg/kg bw
- Based on:
- not specified
- Remarks on result:
- other: C20
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- ca. 12 578.5 mg/kg bw
- Based on:
- not specified
- Remarks on result:
- other: C22
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- ca. 22 905.3 mg/kg bw
- Based on:
- not specified
- Remarks on result:
- other: C24
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The acute toxicity in rats is predicted using EPA T.E.S.T. The LD50 values are 1710.7 - 22905.3 mg/kg body weight.
- Executive summary:
The acute toxicity in rats is predicted using EPA T.E.S.T. The SMILES used are CCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O, CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O, CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O
The LD50 values are 11710.7 (C20), 12578.5 (C22), 22905.3 (C24) mg/kg body weight, respectively, depending on the length of carbon chain.
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