Quantitative structure property relationships on formation constants of radiometals for radiopharmaceuticals applications

Three (3D) and two dimensional (2D) quantitative structure–property relationships (QSPR) were established to model of the complexation formation of bifunctional coupling agents with 64Cu(II) and 67/68Ga(III) radiometal ions. The best model for 3D-QSPR has been obtained with R2 > 0.93 and Q2 > 0.75. Some simple 2D-QSAR models, able to correlate and predict the formation constants are developed. The final models satisfied a set of rigorous validation criteria and performed well in the prediction of an external test set. The information obtained could be very useful to design the most efficient ligands and find new matching chelators to radiometals for radiopharmaceuticals applications.