Registration Dossier
Registration Dossier
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EC number: 946-846-2 | CAS number: -
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-04-20
- Reliability:
- 2 (reliable with restrictions)
- 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
CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C
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 (MAE) >=0.5 (external test set): 0.33
Mean absolute error of similarity coefficient (MAE) >=0.5 (training set): 0.14 - 0.34
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:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Octadeca-dienoic acid (3-dimethylamino-propyl)-amide
- Molecular formula:
- C23H44N2O
- IUPAC Name:
- Octadeca-dienoic acid (3-dimethylamino-propyl)-amide
- Test material form:
- liquid: viscous
Constituent 1
- Specific details on test material used for the study:
- Smile Code: CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
Results and discussion
Effect levels
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- ca. 7 373.72 mg/kg bw
- Based on:
- not specified
Applicant's summary and conclusion
- Executive summary:
The acute toxicity in rats is predicted using EPA T.E.S.T. The SMILE code used is CCCC=CCCCCCC=CCCCCCC(=O)NCCCN(C)C
The LD50 value is 7373.72 mg/kg body weight.
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