Using artificial neural networks for prediction of organic acid partition coefficients

Aqueous/organic phase partition coefficients of organic acids were predicted using an artificial neural network (ANN) algorithm taking benzoic acid derivatives as examples. The partition coefficients were determined by extraction of the acids from aqueous salt solutions with hydrophilic solvents (BuⁿOH, BuⁱOH, and Bu^tOH). Using the ANN approach makes it possible to obtain quantitative information on the values of the title parameters. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 207—212, February, 2006.