Abstract
In this article, quantitative structure–property relationship (QSPR) models were developed for estimation of diffusion coefficients (DCs) of acids at infinite dilution in water. These models were obtained based on molecular descriptors of a set of 65 compounds at 298.15 K. Five date splits are randomly extracted from this dataset. Using a genetic algorithm (GA) variable-selection approach, five molecular descriptors in each split were selected from a set of thousand of them. To analyze the nonlinear behavior of these molecular descriptors, Adaptive neuro-fuzzy inference system (ANFIS) and radial basis function neural network (RBF NN) were used. These models were trained on 52 arbitrary sets of the data, and the remaining 13 sets were employed to evaluate the proposed models. Genetic function approximation (GFA) method could predict DCs of test dataset with high value of squared correlation coefficients of 0.984. QSPR model even gave superior predictions. ANFIS and RBF NN methods when implemented in QSPR model provided the squared correlation coefficients of 0.989 and 0.987, respectively. It is therefore suitable to be used in the proposed QSPR models, especially when applied with ANFIS method, to obtain DC of acids at infinite dilution in water instead of other expensive and complicated experiments.
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Khajeh, A., Rasaei, M.R. Diffusion coefficient prediction of acids in water at infinite dilution by QSPR method. Struct Chem 23, 399–406 (2012). https://doi.org/10.1007/s11224-011-9879-8
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DOI: https://doi.org/10.1007/s11224-011-9879-8