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

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: ready biodegradability

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

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.

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.

Details on study design:

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.
- Global AD Index.

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

The result appears reliable with restrictions as the predicted compound could be out of the applicability domain of the model.

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

The substance is predicted to be non-readily biodegradable.

Description of key information

The substance is predicted to be non-readily biodegradable.