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Administrative data

Description of key information

Acute toxicity oral (rat): LD50>11710.7 mg/kg boday weight ((Q)SAR Prediction).

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records
Reference
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
Reference:
Composition 1
Guideline:
other: REACH Guidance on QSARs R.6
Test material information:
Composition 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
Species:
rat
Strain:
not specified
Sex:
not specified
Route of administration:
oral: gavage
Vehicle:
not specified
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
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.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed
Dose descriptor:
LD50
11 710.7 mg/kg bw

Additional information

Justification for classification or non-classification

The acute oral toxicity is predicted using EPA T.E.S.T. No toxicity potential is identified.