A Molecular Structure Descriptor Derived from Bond-Disconnection: Application to Quantitative Structure Property Relationships

Abstract

A set of novel molecular structure descriptors, viz., vertex weighted walk parameter, has been derived by using a bond-disconnection protocol in hydrogen depleted vertex weighted molecular graph. The parameters are correlated with other topological indices by constructing the correlation matrix and by correlating with the principal components of these indices. The applicability of these parameters in quantitative structure property relationships has been investigated for boiling points, molar volume at 20 ºC, molar refractions at 20 ºC, heats of vaporization at 25 ºC, critical temperature and surface tension at 20 ºC. Both the single parametric model and multiparametric model have been used for the QSPR studies. Successive exclusion of variables technique has been used to optimize the multiparametric models. The high collinearity of the observed and predicted properties reveals the applicability of the proposed parameters.