Chemoinformatics Analysis of the Kinetics of Photodestruction of Acid Azo Dyes in Aqueous Solution

The study presents an analysis of the patterns of photodestruction of acid azo dyes in aqueous solution. A fragment-based approach was employed, which decomposes the molecule of the organic compound into molecular fragments of connected atoms. This analysis allowed evaluation of the contribution of molecular substructure fragments to the logarithm of the first-order photodestruction rate constant of the dyes. The effects and directions of fragments with various sequences of connected atoms were analyzed. The photodestruction kinetics in solution were compared with the lightfastness characteristics of the dyes adsorbed on a natural keratin substrate. Similarities were found between several individual polyatomic fragments responsible for photodestruction in solution and those affecting lightfastness in the natural substrate.