A COMPUTER-ASSISTED METHOD FOR ESTIMATION OF THE PARTITION-COEFFICIENT - MONTE-CARLO SIMULATIONS OF THE CHLOROFORM WATER LOG-P FOR METHYLAMINE, METHANOL, AND ACETONITRILE

With use of statistical perturbation theory and Monte Carlo simulation methods, relative chloroform/water partition coefficients for the solutes methylamine, methanol, and acetonitrile were computed. Good agreement was obtained for the experimental and computed relative log P values for methanol and methylamine. The log P values of acetonitrile relative to the other solutes are overestimated. An analysis of the thermodynamics suggests that entropy plays an important role in the partitioning process. an examination of the solution structure reveals that structure ordering of the solvent chloroform around the solutes via dipole-dipole interactions is rather poor even in the first solvation shells of the polar sites of the solutes. No H...Cl hydrogen bond was found in the solutions of methanol and methylamine.