Determination of partition coefficients using H NMR spectroscopy and time domain complete reduction to amplitude-frequency table (CRAFT) analysis.

We have developed a simple, direct and novel method for the determination of partition coefficients and partitioning behavior using H NMR spectroscopy combined with time domain complete reduction to amplitude-frequency tables (CRAFT). After partitioning into water and 1-octanol using standard methods, aliquots from each layer are directly analyzed using either proton or selective excitation NMR experiments. Signal amplitudes for each compound from each layer are then extracted directly from the time domain data in an automated fashion and analyzed using the CRAFT software.