Registration Dossier

Administrative data

Endpoint:
melting point/freezing point
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:
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

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Melting / freezing point
Melting / freezing pt.:
202.41 °C
Remarks on result:
other: pressure not available

Applicant's summary and conclusion

Conclusions:
The melting point of methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate is predicted of 202.41°C.