potassium;4,5-diacetoxy-9,10-dioxo-anthracene-2-carboxylate

Developmental toxicity / teratogenicity

Administrative data

Endpoint:

developmental toxicity

Type of information:

(Q)SAR

Adequacy of study:

other information

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

Data source

Reference

Reference Type:

other: QSAR model

Title:

VEGA in silico platform v1.1.4

Year:

2019

Bibliographic source:

Developmental Toxicity model (CAESAR) 2.1.7

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.

Test material

Test material information

Constituent 1

Reference substance name:

Diacerein

EC Number:

237-310-2

EC Name:

Diacerein

Cas Number:

13739-02-1

Molecular formula:

C19H12O8

IUPAC Name:

4,5-diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Specific details on test material used for the study:

Since (Q)SAR models are not applicable to salts, the predicion was carried out for Diacerin acid and extrapolated to Diacerin potassium.

Examinations

Statistics:

The applicability domain of predictions is assessed using an Applicability Domain Index (ADI) that has values from 0 (worst case) to 1 (best case). The ADI is calculated by grouping several other indices, each one taking into account a particular issue of the applicability domain. Most of the indices are based on the calculation of the most similar compounds found in the training and test set of the model, calculated by a similarity index that consider molecule's fingerprint and structural aspects (count of atoms, rings and relevant fragments).
For each index, including the final ADI, three intervals for its values are defined, such that the first interval corresponds to a positive evaluation, the second one corresponds to a suspicious evaluation and the last one corresponds to a negative evaluation.

List of indices:
- Similar molecules with known experimental value.
- Accuracy of prediction for similar molecules.
- Concordance for similar molecules.
- Atom Centered Fragments similarity check.
- Model descriptors range check.
- Global AD Index.

Results and discussion

Results (fetuses)

Details on embryotoxic / teratogenic effects:

Toxic to development.

Any other information on results incl. tables

The result appears reliable as the predicted compound is into the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:

The substance is predicted to be toxic to development.