Quantitative structure-retention relationships of azole antifungal agents in reversed-phase high performance liquid chromatography

► We computed descriptors of the azoles using the MOPAC/AM1 method. ► Highly correlated descriptors were excluded from further modeling. ► We employed fractional factorial design in order to select the most influential HPLC factors, which were included in the QSRR model. ► QSRR was established using artificial neural networks. ► We achieved high agreement between calculated and experimentally obtained retention factors.