APPLICATIONS OF A NEW TOPOLOGICAL INDEX ED_m IN SOME ALIPHATIC HYDROCARBONS

Abstract

A novel index EDm based on ionicity index matrix, improved distance matrix, and branching degree matrix is used to describe the structural information of the molecule and realizes unique characterization of the molecular structures. The quantitative structure-property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.99-1.00 for standard enthalpy of formation (∆ f H θ m ), standard entropy (S θ m ), molar volume (Vm), and molar refraction (Rm) of alkanes, alkenes, and alkynes, are subsequently developed using the index EDm. The leave-one-out (LOO) method and random sampling prediction (RSP) method demonstrate the models to be statistically significant and reliable. Compared with other published topological descriptors, the index EDm has many advantages such as zero degeneracy, better simulation, and so on. Furthermore, the models of solubility and octanol-water partition coefficient are built with satisfied results, which further manifests the superiority and wide application of this index.

AN IMPROVED TOPOLOGICAL DESCRIPTOR EDm AND ITS APPLICATION

“…In this method 31 , the M samples are randomly taken from all the N samples as the training set, and the N-M remained samples as the test set. First, build a model with the training set, then predict the N-M values of the test set using the model of the test set, and finally regress N-M prediction values with their experimental ones.…”

“…These studies have played significant roles in various fields such as drug design, physicochemical property/ biological activity forecast, environmental pollutant judgment, etc [22][23][24][25][26][27][28][29][30] . Recently, our group has proposed some new topological descriptor, such as ED m index 31 , PE index 32 and Nt index 33 , which have been applied to QSPR study for series of compounds.…”

“…Golbraikh, A. et al introduced several series of novel ZEisomerism descriptors using ZE-isomerism correction, which is added to the vertex degrees of atoms connected by double bonds in Z and E configurations 39 . Based on the previous work [31][32][33][40][41][42][43][44][45] , we proposed the index ED m ΄ by revising ED m index 31 . The new topological descriptor ED m ΄ possesses good distinguishing ability to the molecular structures for cis-trans isomers.…”

Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

“…In QSPR studies, developing topological index is a very crucial step, which is graph theoretical descriptor obtained by transforming molecular structures into the corresponding molecular graphs [ 4 – 5 ]. Since the first topological index W was proposed by Wiener in 1947, more and more topological indexes have been constructed because of their simpleness, speediness, and accuracy [ 6 ]. Many of them were based on the distance matrixes, such as Balaban index, Hyper-Wiener index, Hyper-Detour index, Detour index, Hosoya index, and Pasareti index.…”