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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:
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:
2017
Report Date:
2017

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid: viscous
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.