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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Environmental fate & pathways

Biodegradation in water: screening tests

Administrative data

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Data source

Reference
Reference Type:
other: QSAR model
Title:
Ready Biodegradability model (IRFMN) 1.0.9

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

Constituent 1
Chemical structure
Reference substance name:
Sulpiride
EC Number:
239-753-7
EC Name:
Sulpiride
Cas Number:
15676-16-1
Molecular formula:
C15H23N3O4S
IUPAC Name:
sulpiride
Specific details on test material used for the study:
This endpoint has been predicted by a QSAR model for sulpiride.

Study design

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.

Results and discussion

% Degradation
Key result
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks on result:
other: Possible NON Readily Biodegradable

Any other information on results incl. tables

The result appears non-reliable as the predicted compound is outside the applicability domain of the model.

Applicant's summary and conclusion

Validity criteria fulfilled:
no
Interpretation of results:
other: Possible non readily biodegradable.
Conclusions:
The substance is predicted to be possible non readily biodegradable.