Structure—property modeling of metal binders using molecular fragments

Abstract

The method of Substructural Molecular Fragments (SMF) based on splitting of a molecular graph into a limited number of topological fragments and calculation of their contributions to a given property was applied to the structure—property modeling of (i) stability constants of the complexes formed by the K+ cation with phosphoryl-containing podands in a mixed THF—CHCl3 solvent, (ii) distribution coefficients for Hg and Pt extraction by podands from water into 1,2-dichloroethane, and (iii) stability constants of complexes of crown ethers with alkali metal cations in methanol. A procedure for the reduction of the number of fragment descriptors in structure—property relationship (QSPR) models based on the Student t-test was proposed. The use of selected variables improves the robustness of the structure—property models.