Ap. Toropova et al., QSPR modeling of stability constants of coordination compounds by optimization of correlation weights of local graph invariants, RUSS J IN C, 45(7), 2000, pp. 1057-1059
Quantitative structure-property relationships (QSPR) modeling stability con
stants were determined for 30 coordination compounds (aqua and ethylenediam
ine complexes of Fe, Ni, Cu, Zn, Co, Ag, and Cd) by optimization of correla
tion weights of the local graph invariants. The training set involved 20 co
mpounds and the test set involved 10 compounds. Statistical parameters of t
he best fit are n = 20, R = 0.9904, S = 0.44, and F = 923 for the training
set and n = 10, R = 0.9906, S = 1.14, and F = 418 for the test set.