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

Absolute chloroform/water partition coefficients for organic solutes were c alculated 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-solve nt interaction energy, the cavity terms such as molecular surface area, mol ecular volume and ovality have also been used. For most solutes, the calcul ated log P values and predicted free energy of solvation in both water and chloroform are in good agreement with available experimental values and oth er theoretical methods. However, including ovality produces better results. The trend of DeltaG(solvation) in water and chloroform media were matched with their polarities. (C) 2000 Elsevier Science B.V. All rights reserved.