Molecular Descriptors Family on Structure Activity Relationships 4. Molar Refraction of Cyclic Organophosphorus Compounds

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-oneout cross-validation, satisfactory result was obtained with cross-validation rcv and r 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. 55 http://lejpt.academicdirect.org Molecular Descriptors Family on Structure Activity Relationships 4. Molar Refraction of Cyclic Organophosphorus Compounds Lorentz JÄNTSCHI and Sorana BOLBOACĂ