Dl-Proline, 5-oxo-, compd. with N2-coco acyl-l-arginine Et ester

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

T.E.S.T. (Toxicity Estimation Software Tool, US EPA 2015) estimates the toxicity values and physical properties of organic chemicals based on the molecular structure of the organic chemical entered by the user. It allows the estimation of toxicity values using several different advanced Quantitative Structure Activity Relationship (QSAR) methodologies (Martin et al. 2008):
- 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.
- FDA method: The prediction for each test chemical is made using a new model that is fitted to the chemicals that are most similar to the test compound.
- Single model method: Predictions are made using a multi-linear regression model that is fitted to the training set (using molecular descriptors as independent variables) using a genetic algorithm based approach.
- Group contribution method: Predictions are made using a multi-linear regression model that is fitted to the training set (using molecular fragment counts as independent variables).
- Nearest neighbour method: The predicted toxicity is estimated by taking an average of the 3 chemicals in the training set that are most similar to the test chemical.
- Consensus method: The predicted toxicity is estimated by taking an average of the predicted toxicities from the above QSAR methods (provided the predictions are within the respective applicability domains) and was shown to achieve the best prediction results during external validation.

Data source

Reference

Reference Type:

other: T.E.S.T. Consensus Method

Title:

Rat Oral LD50 prediction using the Consensus Method

Author:

Anon.

Year:

2018

Bibliographic source:

Toxicity Estimation Software Tool, US EPA 2015.

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R.6. May/July 2006

Deviations:

not specified

Principles of method if other than guideline:

T.E.S.T. (Toxicity Estimation Software Tool, US EPA 2015) estimates the toxicity values and physical properties of organic chemicals based on the molecular structure of the organic chemical entered by the user. It allows the estimation of toxicity values using several different advanced Quantitative Structure Activity Relationship (QSAR) methodologies.

GLP compliance:

no

Remarks:

As no laboratory work took place, compliance with GLP is not required.

Test material

Test material information

Constituent 1

Reference substance name:

Dl-Proline, 5-oxo-, compd. with N2-coco acyl-l-arginine Et ester

EC Number:

305-928-2

EC Name:

Dl-Proline, 5-oxo-, compd. with N2-coco acyl-l-arginine Et ester

Cas Number:

95370-65-3

IUPAC Name:

DL-Proline, 5-oxo-, compd. with N2-coco acyl-L-arginine Et ester

Test material form:

solid: particulate/powder

Details on test material:

- Appearance: White to pale yellow powder
- Storage Conditions: Controlled room temperature (15 to 25 ºC, below 70 RH %)

Specific details on test material used for the study:

Component 1

Test animals

Species:

rat

Results and discussion

Effect levels

Sex:

not specified

Dose descriptor:

LD50

Effect level:

ca. 2 742 mg/kg bw

Any other information on results incl. tables

Toxicity of the target chemical (LD50 2742 mg/kg) is predicted by QSAR. The current prediction has no applicability domain.

Applicant's summary and conclusion

Conclusions:

Toxicity of the target chemical was predicted by T.E.S.T. using the Consensus method. The target chemical was predicted to have an LD50 of 2742 mg/kg bw.

Executive summary:

The potential of the test material to cause acute oral toxicity to rats was modelled using the Consensus method in T.E.S.T.

Toxicity of the target chemical was predicted by T.E.S.T. using the Consensus method. The target chemical was predicted to have an LD50 of 2742 mg/kg bw.