Methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2013

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

QSAR approach: Different tools were used, when possible, in order to apply a consensus approach and thus enhance the reliability of the predictions. In fact, a single in silico prediction model may provide acceptable results. However, by definition all models are simulation of reality, and therefore they will never be completely accurate; sometimes a single model will not work. When multiple models and multiple approaches are combined in a single consensus score, more accurate predictions can be achieved.
If two prediction methods that use data and different approaches are consistent, the reliability of prediction is better. The errors of a model/approach should be different from another, and therefore compensate.

Several computational tools are nowadays available for applying in silico approaches. Among them, for QSAR predictions the following was selected and used for the endpoint:
ACD/PhysChem Suite (Advanced Chemistry Development, Inc., Pharma Algorithms, Inc.) (release 2012) is a suite of comprehensive tools for the prediction of basic physicochemical properties. Predict logP, logD, aqueous solubility, pKa and an array of molecular properties in seconds, within one interface, and simply from chemical structure. The fragment-based models offer unsurpassed accuracy and cover a good breadth of chemical space, giving an instant insight into the properties and behaviour of the compounds of interest.
Estimation Program Interface (EPI) Suite (US Environmental Protection Agency’s Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC), version 4.10) is a collection of several modules for the prediction of physicochemical and environmental fate endpoints developed by the Environmental Protection Agency (EPA) and by the Syracuse Research Corporation (SRC). It allows to transfer a single SMILES notation to thirteen separate structure estimation programs that calculate several properties such as octanol-water partition coefficient, water solubility, bioconcentration factor, vapour pressure

GLP compliance:

no

Type of method:

other: in silico prediction

Test material

Test material information

Constituent 1

Reference substance name:

Methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate

EC Number:

249-070-6

EC Name:

Methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate

Cas Number:

28535-81-1

Molecular formula:

C29H44O7

IUPAC Name:

methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate

Results and discussion

Water solubility

Water solubility:

-6.11 other: mol/L

Remarks on result:

other: Temperature and pH not available

Any other information on results incl. tables

Name	ACD/Labs LogS0 GALAS LogSw (mol/l) (RI)	ACD/Labs LogSw (mol/l)	EPI WSKowWIN LogSw (mol/l)	EPI WATERNT LogSw (mol/l)	CONSENSUS quantitative LogSw (mol/l)	CONSENSUS Solubility Qualitative
Methyl 3-α,7-α- diacetoxy-12-oxo- 5-β-cholan-24-oate	-5.82 (0.61)	-5.88	-7.66	-6.10	-6.11	Insoluble

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The Log Sw of the test item is -6.11 mol/L