Registration Dossier

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:
2016
Report Date:
2016

Materials and methods

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

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
not specified
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.