Absolute partition coefficients for organic solutes by using Monte Carlo simulations in chloroform/water system

Abstract

Absolute chloroform/water partition coefficients for organic solutes were calculated by using a linear response method for determining the free energy of solvation and Monte Carlo simulations. In the used linear equations, in addition to the Coulombic and van der Waals components of the solute–solvent interaction energy, the cavity terms such as molecular surface area, molecular volume and ovality have also been used. For most solutes, the calculated log P values and predicted free energy of solvation in both water and chloroform are in good agreement with available experimental values and other theoretical methods. However, including ovality produces better results. The trend of ΔG solvation in water and chloroform media were matched with their polarities.