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Abstract
The retention factors in liquid chromatography can be quantitatively predicted from the molecular interaction energy calculated by molecular mechanics, using a model phase and nitrogen‐containing compounds including basic drugs. The new system can also predict retention factors of ionized compounds. However, an old system using log P could not predict the retention of ionized compounds. The correlation coefficient between the molecular interaction energy and retention factors of both molecular and ionized forms was better than that between log P and retention factors. The addition of pKa to molecular interaction energy could enable one to predict retention factors of partially ionized compounds.
