5-chloro-N-cyclohexylpentanamide

Endpoint summary

Description of key information

No data were found for CIL3 in the scientific literature. As a result of QSAR analysis, the substance was predicted to have an oral rat LD50 between

1800 to 2100 mg/kg bw. These data are deemed to be quite reliable since the substance is in the applicability domain of the model. In spite of this, the cut-off value, which determines the classification or the non-classification under CLP Regulation, falls into the range of predicted values.

Overall, data are judged as inconclusive for the classification.

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

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE: Toxicity Estimation Software Tool (TEST)

2. MODEL (incl. version number): Oral rat LD50 (T.E.S.T. v.4.0.1 - Hierarchical clustering and FDA methods)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C1CCC(CC1)NC(=O)CCCCCl

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Toxicity Estimation Software Tool (TEST), developed by EPA, meets the OECD principles for (Q)SAR model validation. More details are reported in the attached QMRF file.
- Defined endpoint: Oral rat LD50

5. APPLICABILITY DOMAIN
All details are reported in the QSAR prediction reporting attached.

6. ADEQUACY OF THE RESULT
Prediction fits the purpose of classification and labelling.

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment - Charpter R.06: QSAR and grouping of chemicals - May 2008.

Qualifier:

according to guideline

Guideline:

other: How to prepare registration and PPORD dossier - version 2.0 - September 2016.

Principles of method if other than guideline:

Hierarchical method – The toxicity for a given query compound is estimated using the weighted average of the predictions from several different models. The different models are obtained by using Ward’s method to divide the training set into a series of structurally similar clusters. A genetic algorithm-based technique is used to generate models for each cluster. The models are generated prior to runtime.

FDA method – The prediction for each test chemical is made using a new model that is fit to the chemicals that are most similar to the test compound. Each model is generated at runtime.

Specific details on test material used for the study:

C1CCC(CC1)NC(=O)CCCCCl

Key result

Sex:

not specified

Dose descriptor:

LD50

Effect level:

> 1 800 - < 2 100 mg/kg bw

Based on:

other: QSAR prediction

Remarks on result:

other: QSAR prediction

The model Oral rat LD50 (T.E.S.T. v.4.0.1 - Hierarchical clustering and FDA methods) has estimated a value of LD50 in the range 1800 -2100 mg/kg bw.

Conclusions:

Oral rat LD50 has estimated in the range 1800-2100 mg/kg bw.

Executive summary:

No data were found for CIL3 in the scientific literature. As a result of QSAR analysis, the substance was predicted to have an oral rat LD50 between

1800 to 2100 mg/kg bw. These data are deemed to be quite reliable since the substance is in the applicability domain of the model. In spite of this, the cut-off value, which determines the classification or the non-classification under CLP Regulation, falls into the range of predicted values.

Overall, data are judged as inconclusive for the classification.

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available