Prediction of log k(w) using MCIs and LSER methods for heterocyclic nitrogen compounds

The HPLC capacity factors(k') measured on a C-18 column, using methanol-wat er mobile phase of different compositions, were determined for 15 heterocyc lic nitrogen compounds. The linear relationship between the log k' values a nd the percentage of the methanol in the eluent was studied for each compou nd. The log k(w)' values of these compounds were obtained by extrapolating the retention data in binary solvent system to pure water eluent. Various MCI's (molecular connectivity indices) were calculated and LSER(lin ear solvation energy relationship) parameters were observed for these compo unds. Good correlations were established between MCI's and log k(w)', and b etween LSER parameters and log k(w)'. The present correlation can be used t o predict log k(w)' values for other derivatives.