Topological estimation of electronic absorption bands of arene absorption spectra as a tool for modeling their toxicity and environmental pollution

Abstract

A novel application of distance-based topological indices : Wiener ( W)-, Szeged (Sz)-, Padmakar–Ivan (PI)-, and Sadhana (Sd)-indices in modeling electronic absorption bands of arene absorption spectra has been described. It is demonstrated that all these indices correlate linearly with the logarithm of β and para electronic absorption bands in several series of arene systems. The results have shown that our methodology is best suited for the estimation––ln λ β, while comparatively less significant results are obtained in case of the estimation of ln λ p . The statistical analysis of the data have shown that PI index gives better results for modeling ln λ β; while Sz index proved better for modeling ln λ p . The results are critically discussed on the basis of regression parameters and quality of correlation. Such a study will be useful as a tool for modeling toxicity of arene system as well as their environmental pollution.