Importance of retention data from affinity and reverse-phase high-performance liquid chromatography on antitumor activity prediction of imidazoacridinones using QSAR strategy

► The RP-HPLC and affinity-HPLC techniques were used for the determination of the retention data. ► The molecular modeling studies were performed for structural descriptors calculation. ► The predictive QSAR and QSRR studies were proposed. ► The obtained QSAR and QSRR equations allowed to prediction of activities of IA. ► The QSAR strategy can be used for prediction of in vivo antileukemia activity of IA.