Registration Dossier
Registration Dossier
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EC number: 839-256-0 | CAS number: 112118-18-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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:
- VEGA in silico platform v. 1.1.5.
- Year:
- 2 019
- Bibliographic source:
- (ALogP) 1.0.0 - A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J.Phys.Chem. A 1998, 102, 3762- 3772.
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.
- Partition coefficient type:
- octanol-water
Test material
- 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
Constituent 1
- 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.
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.88
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
- Conclusions:
- The substance has a LogPow of 1.88.
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