Predictive ability of neighborhood degree sum-based topological indices of Polycyclic Aromatic Hydrocarbons

Abstract

According to several chemical and medical experiments, the physicochemical and biological properties of a compound depend on their molecular structures. Topological indices are used to build QSAR/QSPR analyzing models by using some mathematical or statistical methods. Degree-based topological indices are well known for their effective correlation with various physicochemical properties of a molecular structure. Here, in this article, we come up with an attempt to investigate the predictive potential of some neighborhood degree sum-based topological indices in connection with the physicochemical properties of chemical compounds. For the purpose, the experimental values of the boiling points and standard heat of formation of 22 lower Polycyclic Aromatic Hydrocarbons (PAHs) are compared with the help of linear regression models with the calculated values of the topological indices of the PAHs. Further, the excellent predictive abilities of the considered neighborhood degree sum-based topological indices are established using some statistical tools.