PREDICTION OF INFINITE DILUTION ACTIVITY-COEFFICIENTS OF ORGANIC-COMPOUNDS IN AQUEOUS-SOLUTION FROM MOLECULAR-STRUCTURE

A quantitative structure-property relationship study is performed to d evelop models that relate the structures of a heterogeneous group of o rganic compounds to their infinite dilution activity coefficients, gam ma(infinity). The molecular structures are represented by calculated d escriptors that encode their topological, electronic, and geometric fe atures. The descriptors are used to develop multiple linear regression and computational neural network models to predict the gamma(infinity ). Genetic algorithm and simulated annealing routines are used to sele ct subsets of descriptors that form the best models. The models that a re developed have predictive ability in the range of the experimental error of infinite dilution activity coefficient measurements.