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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
relative density
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.
GLP compliance:
no
Type of method:
other: in silico prediction

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate
EC Number:
223-151-6
EC Name:
Methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate
Cas Number:
3749-87-9
Molecular formula:
C29H46O7
IUPAC Name:
methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate

Results and discussion

Density
Type:
relative density
Density:
1.15 g/cm³
Remarks on result:
other: temperature not available

Any other information on results incl. tables

The relative density of methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate is equal to 1.15 g/cm^3 (±0.1).

Applicant's summary and conclusion

Conclusions:
The relative density of methyl 3-α,7-α-diacetoxy-12-α-hydroxy-5-β-cholan-24-oate is equal to 1.15 g/cm^3 (±0.1).