Molecular Descriptors Family on Structure Activity Relationships 4. Molar Refraction of Cyclic Organophosphorus Compounds
Journal Title: Leonardo Electronic Journal of Practices and Technologies - Year 2005, Vol 4, Issue 7
Abstract
The molecular descriptors family on structure activity relationships methodology was applied on ten cyclic organophosphorus compounds in order to predict theirs molar refraction. A number of 107692 significantly different MDF members enter into a multiple linear regression analysis. A pair of descriptors (lGDmSMt, lAmrfEt), which have the best performing ability in prediction of molar refraction of cyclic organophosphorus compounds, was found and a bi-varied MDF SAR model was built. After performing leave-one-out cross-validation, satisfactory result was obtained with cross-validation r2cv and r2 values of 0.9999 and 0.9999. The external validation of the bi-varied MDF SAR model and its ability in prediction of molar refraction of cyclic organophosphorus compounds is demonstrated by the results obtained in training vs. test experiment. The correlated correlation results proved us that the ability in prediction of molar refraction of cyclic organophosphorus compounds with bi-varied MDF SAR model is significantly better compared with the previous reported SAR (see pZ = 0.0 % from Steiger’s Z test). The results showed clearly that the molar refraction of cyclic organophosphorus compounds is almost of topological nature (99.99%), and is strongly dependent on atomic relative mass and atomic electronegativity.
Authors and Affiliations
Lorentz JÄNTSCHI, Sorana BOLBOACA
Keywords
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