Prediction of aqueous diffusion coefficients for organic compounds at 25 degrees C

Correlations for the prediction of aqueous diffusion coefficients from mole cular connectivity indices (MCIs) were developed using data for 108 organic compounds at 25 degrees C. A good correlation between MCIs and aqueous dif fusion coefficients was observed for the entire data set. Some correlations improved when the compounds were divided into specific chemical classes. A queous diffusion coefficients predicted using MCIs were compared statistica lly (r(2) and mean percent difference) to values calculated using molar vol ume and alkyl chain length estimation methods. Based on mean percent differ ence, the MCI-based estimation methods were as good as or better than the m olar volume and alkyl chain length methods. (C) 1999 Elsevier Science Ltd. All rights reserved.