a) I. I. Mechnikov National University, Chemistry Department, Dvorianskaya 2, Odessa 65026, Ukraine,b) Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical- Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa 65080, Ukraine c) Badger Technical Services, LLC, Vicksburg, Mississippi, USA d) Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Jackson State University, Jackson, Mississippi, 39217, USA TWO-LAYER QSPR MODEL FOR PREDICTION OF ORGANIC COMPOUNDS A QUEOUS SOLUBILITY AT VARIOUS TEMPERATURES 2013 Presented by: Klimenko K. Odessa national university Chemistry department Challenges of aqueous solubility determination Other factors which can effect solubility 1.Pressure 2.Solution equilibrium 3.pH 4.State of substance 5.Methods for excessive solute removal These factors are frequently not taken to the account when solubility determination is carried out. Moreover, there is no universally recognized method for the experiment, therefore, solubility data can be variegated. 3 Temperature-solubility relationship Example solubility temperature coefficient(k j ) 4 Assessment of regression equation fit 5 Two-layer QSPR approach for aqueous solubility model development Molecular descriptors QSPR of aqueous solubility at 25 o C (lg(x j ) 25 ) Aqueous solubility prediction in range 0