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

• Published in: Chemometrics and intelligent laboratory systems Vol. 263; p. 105424
• Main Authors: Deepika, S., Arathi, P.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.08.2025
• Subjects: 3D graphs; Distance; Eccentricity; Mathematical chemistry; Physico-chemical properties; Silicate compounds; Silicate network; Topological indices; Mathematical chemistry; Eccentricity; 3D graphs; Mathematics Subject Classification: 05C12; 05C90; 05C92; Silicate compounds; Silicate network; 92E10; Physico-chemical properties; 05C09; Topological indices; Distance
• ISSN: 0169-7439
• DOI: 10.1016/j.chemolab.2025.105424

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. •This study computes various topological indices of eccentricity-based for silicate network.•Also predicted physico-chemical properties of silicate compounds which plays a major role in QSAR and QSPR.•These findings, shows the comparative correlations of silicate compounds that are used in the development of drug delivery.•These results will play a significant role in cheminformatics, bioinformatics and in different other fields.