Application of selected traditional structural descriptors to QSRR and QSAR analysis of barbiturates

Thirteen barbiturates have been separated by reversed-phase thin layer chromatography with thirteen mobile phases. The R-M values of barbiturates investigated have been correlated with the selected traditional structural descriptors, with the partition. coefficients of the compounds, and with the dipole moments (mu(mph)) or with-the permittivities (epsilon(mph)) of the mobile phases applied. The most accurate prediction of the R-M values of the barbiturates in all the mobile phases investigated, have been achieved by use of two-parametric equation employing the dipole moments (or the permittivities) of the mobile phases, and one topological indices from among the topological indices X-0, X-1, (0)chi(v), (1)chi(v), R., W, A, B-1 and three parametric equations employing the dipole moments (or the permittivities) of the mobile phases, and two topological indices (I-B and (1)chi as well as I-B and (1)chi(v)), or one electrotopological descriptor (SdssC or SssssC) or Gutman index (M or M-v), and selected partition coefficient. However, Randic indices of 0-order ((0)chi and (0)chi(v)) are the most universal for QSAR analysis of barbiturates investigated.