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Prediction of aqueous solubility of drugs and pesticides with COSMO-RS
Authors:Klamt Andreas  Eckert Frank  Hornig Martin  Beck Michael E  Bürger Thorsten
Affiliation:COSMOlogic GmbH&Co.KG, Leverkusen, Germany. andreas.klamt@cosmologic.de
Abstract:
The COSMO-RS method, originally developed for the prediction of liquid-liquid and liquid-vapor equilibrium constants based on quantum chemical calculations, has been extended to solid compounds by addition of a heuristic expression for the Gibbs free energy of fusion. By this addition, COSMO-RS is now capable of a priori prediction of aqueous solubilities of a wide range of typical neutral drug and pesticide compounds. Only three parameters in the heuristic expression have been fitted on a data set of 150 drug-like compounds. On these data an rms deviation of 0.66 log-units was achieved. Later, the model was tested on a set of 107 pesticides, which have been critically selected based on two experimental data sources and by a crosscheck with an independent HQSAR model. On this data set an rms of 0.61 log-units was achieved, without any adjustments to the structurally extremely diverse pesticides. This result verifies the ability of this extended COSMO-RS to predict aqueous solubilities of drugs and pesticides of almost arbitrary structural classes. The new method is COSMO-RSol.
Keywords:aqueous solubility  drugs  pesticides  COSMO‐RS  prediction  ADME
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