Use of traditional structural descriptors in QSRR analysis of nicotinic acid esters

Six esters of nicotinic acid have been separated by adsorption high-performance liquid chromatography (HPLC) and adsorption thin-layer chromatography (TLC). The t(R) and R-M values of esters investigated have been correlated with the dipole moments (mumph) of the mobile phases applied, with numerical values of one topological index from among those based on the distance matrix (A, W, B-0, B-1, B-2) or on the adjacency matrix ((0)chi(nu), (1)chi(nu), (2)chi(nu)) with electrotopological states: SaaCH, aaN, aasC, dO, ssO, and dssC, and structural descriptors based on information theory (I-SA and (I) over bar (SA)). The most accurate prediction of the t(R) values of the esters investigated, was achieved by use of two-parametric equations relating the dipole moment of mobile phases (mu(mph)), and numerical value of topological indices (I) over bar (SA) and I-SA, as well as B-1 and B-2. The most accurate calculation and prediction of the R-M values of the esters investigated, was achieved by use of two-parametric equations relating the dipole moment of mobile phases (mu(mph)), and numerical value of topological indices B-0, B-1, and with electrotopological state dssC.