3D-QSAR Studies of Polyazaheterocyclic Ligands Used in Lanthanide and Actinide Extraction Processes

Abstract

Three-dimensional quantitative structure activity relationships (3D-QSAR) methods of comparative molecular field analysis (CoMFA), CoMFA region focusing (CoMFA-RF), and comparative molecular similarity indices analysis (CoMSIA) were successfully employed to predict and model of the separation factors of N-donor heterocyclic extractants in the separation of americium(III) from europium(III) ions from acidic aqueous solutions.An all-orientation search (AOS) strategy was used to acquire the best orientation and minimize the effect of the initial orientation of aligned compounds. The obtained 3D-QSAR models showed R2 > 0.97 and an absolute error of > 0.1 in log unit of the separation factors. Validation, reliability, and robustness of 3D-QSAR models were evaluated by the prediction of external test sets, leave-one-out, leave-four-out, bootstrapping, and progressive scrambling approaches.The results confirmed that steric hindrance and electrostatic interactions besides hydrophobic effects of N-donor extractants play an important role in Am(III)/Eu(III) separation processes. The obtained information could be very useful in designing the most efficient ligands and finding new extractants for lanthanide and actinide separation.