The 1-octanol / water partition coefficient is an important thermodynamic variable usually employed to understand and quantify the partitioning of solutes between aqueous and organic phases. It finds widespread use in many empirical correlations to evaluate the environmental fate of pollutants as well as in the design of pharmaceuticals. The experimental evaluation of 1- octanol / water partition coefficients is an expensive and time consuming procedure, and thus theoretical estimation methods are needed, particularly when a physical sample of the solute may not yet be available, such as in pharmaceutical screening. 1-Octanol / water partition coefficients can be obtained from Gibbs free energies of solvation of the solute in both the aqueous and octanol phases. The accurate evaluation of free energy differences remains today a challenging problem in computational chemistry.
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