Computing eccentricity based topological indices of silicate network with applications to QSPR/QSAR analysis

Abstract

Topological indices are one of the useful tools in graph theory provided by chemists, which is a numeric quantity that helps to predict physico-chemical properties of chemical compounds. To classify molecules and model unknown structures the topological representations of molecular structures with the necessary properties can be used. The topological indices of distance-based methods are advanced tools that show effective significance in chemical graph theory (CGT). In recent years, many topological indices (TIs) have been studied and applied in theoretical chemistry and have been widely used to investigate quantitative structure-property relationships (QSPR), and quantitative structure-activity relationship (QSAR) research, and to evaluate networks. In this paper, the various eccentricity-based topological indices were calculated for the silicate network and plotted as 3D graphs for each calculated indices. In contrast, physico-chemical properties such as ‘boiling point (BP), enthalpy (E), molecular weight (MW), complexity (C), molar refractivity (MR), polar surface area (PSA), and refractive index (RI)’ were computed for silicate compounds using a linear regression model and plotted graphs for each properties with the values of correlated coefficients. These results have been used for the development of drug delivery systems.