Quality testing analysis of Ve‐degree based entropies by using benzene derivatives

Abstract

A topological index, also known as a connectedness index, is a numerical characteristic of chemical structure that is computed by using its molecular graph in theoretical chemistry. In quantitative structure-activity relationships (QSARs), which relate a molecule's chemical structure to its physical and chemical properties, topological indices are employed. The graph entropies with topological indices were inspired by Shannon's entropy concept and became the information-theoretic quantities for measuring the structural information of chemical graphs. The theory of graphs is useful in determining the relationship between specific properties of chemical structures using different graph entropy measures. Through these entropies, many physical and chemical characteristics, such as melting point, energy generation, Henry's Law, and molar mass of chemical compounds, can be calculated. For this, the quantitative structure-property relationship (QSPR) models are designed using ve-degree-based entropies to examine some physical properties of benzene derivatives. For the computation of entropies, a Maple-based program is developed. The QSPR study is performed using SPSS and linear regression techniques. In this work, we have observed that the redefined third Zagreb entropy, the Balaban entropy, and the Randic entropy are the best predictors.The physiochemical characteristics, namely Henry's Law and critical pressure, can be predicted by Randic entropy and Balaban entropy, respectively. The redefined third Zagreb entropy can predict four other properties: enthalpy, molar mass, π-electronic energy, and molecular weight.benzene derivatives, entropy measures, physio-chemical characteristics, QSPR, Ve-degree | INTRODUCTIONChemical graph theory (CGT) is a field of mathematical chemistry that employs graph theory methods to develop chemical phenomena quantitatively.CGT also connects to nontrivial graph theory applications for tackling molecular difficulties. In the field of chemical sciences, this hypothesis has a lot of applications [1,2]. To predict the physio-chemical properties of chemical compounds, quantitative structure-property relationship (QSPR)/quantitative structure-activity relationship (QSAR) are used [3].A topological index is a numerical value that is derived theoretically by utilizing the molecular graph. It is linked to chemical composition, revealing the link between chemical structure and a variety of physical, chemical, and biological properties. Among the different topological indices, the most studied are those depending on the degree of end vertices of the underlying graph. The first degree-based topological index was proposed by Randic [4] in 1975. Later, many topological indices were introduced by different researchers with applications to QSPR/QSAR

Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients

“…In 2022, Rauf et al studied QSPR entropy indices based on Ve‐Degree with physicochemical properties of breast cancer drugs [27]. In 2023, Hui et al analyzed the quality test of entropies based on benzene derivatives [28]. In 2023, Hui et al implemented the QSPR model on nanotubes through multiple linear regression analysis for operational research [29].…”