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EC number: 412-440-4
CAS number: 2725-22-6
Currently there is no universally accepted definition of model domain.
However, users may wish to consider the possibility that property
estimates are less accurate for compounds outside the Molecular Weight
range of the training set compounds, and/or that have more instances of
a given fragment than the maximum for all training set compounds. It is
also possible that a compound may have a functional group(s) or other
structural features not represented in the training set, and for which
no fragment coefficient was developed. These points should be taken into
consideration when interpreting model results.
The complete training sets for MPBPWIN's estimation methodology are not
available. Therefore, describing a precise estimation domain for this
methodology is not possible. However, a test set of 5890 compounds with
available normal boiling points was collected from the PHYSPROP Database
that is included with the EPI Suite. Various compounds having boiling
points were excluded (most inorganic compounds, compounds using reduced
The number of compounds used to derive each of the Stein and Brown
descriptors can be obtained, but the maximum number of each descriptor
that occurs in each compound is not available. The current applicability
of the MPBPWIN methodology is best described by its accuracy in
predicting boiling point as described in the Accuracy section.
The complete test is available via Internet download at:
ttp://esc.syrres.com/interkow/EpiSuiteData.htm. Substructure searchable
data set of boiling point test is available at:
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