• Puzyn, Tomasz
• Rak, Janusz
• Suzuki, Noriyuki
• Harańczyk, Maciej

Abstract

Most of the recently published quantitative structure-property relationship (QSPR) models, which can beused to predict environmentally relevant physicochemical data for persistent organic pollutants (e.g.,polychlorinated dibenzo-p-dioxins, dibenzofurans, and biphenyls), employ molecular descriptors obtainedby means of relatively costly calculations at the density functional theory (DFT) level. However, newsemiempirical methods, PM6 and RM1, have recently been developed by J. J. P. Stewart’s group. In thisstudy, we compared various QSPR models based on DFT (B3LYP functional) descriptors with the samemodels based on semiempirical (PM6 and RM1) descriptors. We recalibrated 10 previously published models(for different properties and groups of congeneric compounds) employing PM6 and RM1 descriptors insteadof B3LYP ones. We demonstrated that by applying RM1 and PM6 descriptors, we could obtain QSPRmodels with quality similar to that of models based on B3LYP descriptors. This level of accuracy was outof reach for the models employing AM1- and PM3-based descriptors.

Topics

• density
• impedance spectroscopy
• compound
• theory
• density functional theory