Most of the molecular graphs in area mathematical chemistry are irregular. Therefore, irregularity measure is a crucial parameter chemical graph theory. One such that has recently been proposed ve-degree index (irrve). Quantitative structure property relationship (QSPR) analysis explores capability an to model numerous properties molecules. We investigate usefulness irrve predicting different p...

This study aims at the evaluation of available QSAR/QSPR models for PFAS and highlights gaps defines further challenges related to applying computational methods predicting activity properties PFAS.

The spectral moments of the edge adjacency matrix recently have been successfully employed in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies of alkanes, alkyl halides, benzyl alcohols, and cycloalkanes.1-3 In this work we examined spectral moments of the edge adjacency matrix of benzenoid hydrocarbons. We designed combinatoria...

Chemical structures of organic compounds are characterized numerically by a variety of structural descriptors, one of the earliest and most widely used being the Wiener index W, derived from the interatomic distances in a molecular graph. Extensive use of such structural descriptors or topological indices has been made in drug design, screening of chemical databases, and similarity and diversit...

The support vector machine (SVM), as a novel type of learning machine, was used to develop a Quantitative Structure-Property Relationship (QSPR) model of the O-H bond dissociation energy (BDE) of 78 substituted phenols. The six descriptors calculated solely from the molecular structures of compounds selected by forward stepwise regression were used as inputs for the SVM model. The root-mean-squ...

In order to accurately simulate C NMR spectra of hydroxy, polyhydroxy and methoxy substituted flavonoid a quantitative structure–property relationship (QSPR) model, relating atom-based calculated descriptors to C NMR chemical shifts (ppm, TMS = 0), is developed. A dataset consisting of 50 flavonoid derivatives was employed for the present analysis. A set of 417 topological, geometrical, and ele...

A successful interpretation of the complex manner by which the GC retention indexes of methylalkanes produced by insects are related to chemical structure was achieved using the quantitative structure-property relationship (QSPR) method. A general QSPR model including mainly topological descriptors was obtained for 178 data points. The error of the model is similar to the experimental error. Th...

The use of descriptors based on local properties calculated at the molecular surface for QSPR models is discussed. It is suggested that descriptors should be related to the physical theory of intermolecular interactions and the relationship between established surface-based descriptors and the fundamental types of intermolecular interaction is discussed. Descriptors based on local properties th...