Correlation between octanol solvent distribution ratio and liquid chromatographic retention for some 7- and...

Octanol/aqueous buffer solvent distribution ratio and liquid chromatographic retention in a primarily aqueous phase were determined and correlated to estimated substituent Hansch pi values for a series of 1-methyl-isoguanines. Substituent connectivity values (simple, valence, and bond length) were also computed and factored into the correlation equation between known in vitro activity data and these lipophilic parameters. The liquid chromatographic retention data were best correlated with measured activity accounting for 61% of the variation while distribution ratio and Hansch pi accounted for 56% or 52%, respectively, when each was considered alone. Valence connectivity accounted for 30% of the variation alone but did not add significantly to the equations when factored with the other parameters.