Quantitative structure鈥損roperty relationship (QSPR) modeling of the stability constant log
K of the 1:1 (M:L) complexes of 6 transition-metal cations (M) with 261 (Mn
2+), 87 (Fe
2+), 105 (Y
3+), 186 (La
3+), 226 (Pb
2+), and 66 (UO
22+) organic ligands (L) in aqueous solutions at 298 K and an ionic strength 0.1 M was performed using ensemble multiple
linear regression analysis and substructural molecular fragments as descriptors. The models have been validated in external 5-fold cross-validations procedure and on new ligands recently reported in the literature. Predicted log
K values were calculated by consensus models as arithmetic means of 315 (Mn
2+), 119 (Fe
2+), 260 (Y
3+), 290 (La
3+), 304 (Pb
2+), and 249 (UO
22+) individual models. Absolute prediction error of log
K is below 1.0 for 75% (UO
22+), 70% (Mn
2+, Fe
2+, La
3+), 65% (Pb
2+), and 60% (Y
3+) of the ligands and comparable with the systematic errors in experimental
data. The developed QSPR models were used to screen selective ligands for the studied cations. The obtained models are incorporated in the COMET
predictor available at
predictor.cgi" class="extLink">http://infochim.u-strasbg.fr/cgi-bin/predictor.cgi.