COMPUTER-AIDED OLIVE OIL-GAS PARTITION-COEFFICIENT CALCULATIONS

Our project aimed at developing a relation between the structure of di verse organic molecules and their ability to partition between olive o il and gas. Olive oil-gas partitions have been used as surrogates for blood-gas partition, which is believed to play a role in the pharmacok inetic profile of organic solvents. We found that linear relationships exist between olive oil-gas (L-oil) and hexadecane-gas (L-hex) partit ion coefficients within certain chemical classes. Log L-oil models wer e also derived from a multivariate regression analysis based on log L- oil values of organic molecules and a set of basic functional groups a nd correction factors found previously to be useful in the calculation of log P. Both cross-validation experiments and the calculation of an independent set of 36 compounds demonstrated that our methodology can give fast and accurate log L-oil predictions for the classes of compo unds represented within the models. Molecular weight was found to be a n important factor in the determination of log L-oil.