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(83-08) Theoretical methods to predict water solubility of organic compounds - current state of art. Kühne, Ralph*,1, Ebert, Ralf-Uwe1, Schüürmann, Gerrit1, 1 UFZ Centre for Environmental Research Leipzig-Halle, Leipzig, Germany ABSTRACT- Water solubility is a crucial parameter for the environmental behavior of chemicals. For a large number of compounds, experimental data are not available, or even more, at least partly impossible to be measured. For organic compounds, there are a lot of estimation methods available to predict water solubility from chemical structure. 30 different estimation methods from literature are compared, and their predictive power is evaluated by a test set covering a large range of organic compound classes. Recommendations for the application of the methods are derived, considering performance and reliability as well as the availibility of the necessary input data and the calculation techniques. Key words: water solubility, estimation method, review |
