Quantitative Structure-Property Relationship Analysis on Priority PAHs Using Certain Closed Neighbourhood Topological Indices

Abstract

Molecular structures and their physicochemical properties are related harmoniously. Having the potential uses in our everyday life, graph theory has become one of the most iconic and discussed areas of applied mathematics. Chemical graph theory (CGT) is a branch of graph theory that incorporates chemical aspects. The topological index (TI) is a well-defined graph-theoretical tool that offers a mathematical relationship with molecular structures and also characterizes their topology. TI has real-time applications such as isomer discrimination, drug design, QSPR, and QSAR studies in various domains of chemistry, including nanotechnology and biochemistry. Herein, seven closed neighborhood TIs are investigated. Using QSPR regression analysis, the chemical signature of the indices in predicting the physicochemical properties of priority polycyclic aromatic hydrocarbons (PAHs) is explored. These Tis exhibited a strong correlation with certain properties of priority PAHs. Certain statistical aspects of these indices are discussed, and the significant results have also been represented graphically.