Application of selected traditional structural descriptors to QSRR and QSAR analysis of barbiturates
Alina Pyka, Elżbieta Kępczyńska, Jacek T. Bojarski · INDIAN JOURNAL OF CHEMISTRY- SECTION A · 2003
2 Thirteen barbiturates have been separated by reversed-phase thin layer chromatography with thirteen mobile phases. The RM 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 (~) or with the pennittivities (E,p.) of the mobile phases applied. The most accurate prediction of the RM 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 pennittivities) of the mobile phases, and one topological indices from among the topological indices oX, lX, °x v , lXV, R, W, A, 18 and three parametric equations employing the dipole moments (or the pennittivities) of the mobile phases, and two topological indices (Ia and IX as weIl as fa and IXV), or one electrotopological descriptor (SdssC or SssssC) or Gutman index (M or M V ), and selected partition coefficient. However, Randic indices of O-order (X and °XV) are the most universal for QSAR analysis of barbiturates investigated.