Edge Irregularity Strength: A Complementary Descriptor to Topological Indices in QSPR and QSAR Studies

TL;DR

This paper introduces edge irregularity strength as a new graph descriptor that complements topological indices in QSPR and QSAR studies, enhancing the prediction of molecular properties.

Contribution

It demonstrates the chemical applicability of edge irregularity strength as a novel structural descriptor for property prediction in chemical graph theory.

Findings

Edge irregularity strength correlates with physicochemical properties.

It provides complementary information to existing topological indices.

The method improves structure-property relationship models.

Abstract

In chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR). These indices successfully correlate molecular structure with various physicochemical and biological properties. In addition to these methods, the concept of edge irregularity strength, a graph labeling measure, offers another perspective for representing structural characteristics. In this context, the edge irregularity strength concept provides a systematic way of assigning numerical labels to atoms based on specific rules. In this work, we explore the chemical applicability of the edge irregularity strength and demonstrate that it can also serve as a predictive tool for physicochemical properties, similar to topological indices. The findings show that the edge irregularity strength captures molecular features and complements existing approaches to structure-property analysis in chemical graph theory.