Degree-based topological indices and their graph energies in the QSPR analysis and ranking of UV-filter compounds
Abstract
Ultraviolet (UV) filters are essential ingredients in sunscreens and personal care products, and understanding their physicochemical properties is important for evaluating their performance and applicability. In this study, selected degree-based topological indices and their corresponding graph-energy descriptors were investigated as molecular descriptors for a set of commercially relevant UV-filter compounds. Quantitative structure-property relationship (QSPR) models were developed for molecular weight, complexity, XlogP, water solubility, topological polar surface area, refractivity, and polarizability. The results indicate that both classes of descriptors exhibit strong predictive potential for molecular weight, complexity, refractivity, and polarizability, while weaker relationships were observed for XlogP, water solubility, and polar surface area. The developed models were evaluated using regression analysis, leave-one-out cross-validation, and Monte Carlo validation, which produced consistent results for the well-performing properties. Furthermore, TOPSIS, SAW, and VIKOR methods were employed to rank the investigated UV-filters based on their physicochemical characteristics. The resulting rankings showed strong agreement, identifying Diethylhexyl Butamido Triazone, Ethylhexyl Triazone, and Bisoctrizole as the most promising candidates. The findings highlight the potential of degree-based topological descriptors and their graph energies for QSPR modeling, while the MCDM framework provides a systematic approach for the comparative evaluation and prioritization of UV-filter compounds.