In this study, the stability constants of metal-thiosemicarbazone complexes, logb11 were determined by using the quantitative structure property relationship (QSPR) models. The molecular descriptors, physicochemical and quantum descriptors of complexes were generated from molecular geometric structure and semi-empirical quantum calculation PM7 and PM7/sparkle. The QSPR models were built by using the ordinary least square regression (QSPROLS), partial least square regression (QSPRPLS), primary component regression (QSPRPCR) and artificial neural network (QSPRANN). The best linear model QSPROLS (with k of 9) involves descriptors C5, xp9, electric energy, cosmo volume, N4, SsssN, cosmo area, xp10 and core-core repulsion. The QSPRPLS, QSPR PCR and QSPRANN models were developed basing on 9 varibles of the QSPROLS model. The quality of the QSPR models were validated by the statistical values; The QSPROLS: R2train = 0.944, Q2LOO = 0.903 and MSE = 1.035; The QSPRPLS: R2train = 0.929, R2CV = 0.938 and MSE = 1.115; The QSPRPCR: R2train = 0.934, R2CV = 0.9485 and MSE = 1.147. The neural network model QSPRANN with architecture I(9)-HL(12)-O(1) was presented also with the statistical values: R2train = 0.9723, and R2CV = 0.9731. The QSPR models also were evaluated externally and got good performance results with those from the experimental literature.
New Approach for Accurate QSPR Modeling of Metal Complexation: Application to Stability Constants of Complexes of Lanthanide Ions Ln3+, Ag+, Zn2+, Cd2+ and Hg2+ with Organic Ligands in Water
