Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants

A new topological descriptor based on the process of optimization of correl ation weights of local graph invariants is proposed to calculate pK values of flavylium salts. Comparison with available experimental data shows a qui te satisfactory agreement and the present results improve some previous cal culations resorting to the employment of several molecular and topological descriptors. Some future developments on this issue are pointed out aiming to the use of these models to propose new potential food dyes. (C) 2001 Els evier Science BN. All rights reserved.