QSPR Ensemble Modelling of the 1:1 and 1:2 Complexation of Co2+, Ni2+, and Cu2+ with Organic Ligands. Relationships between Stability Constantsстатья
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Аннотация:Quantitative structure–property relationship
(QSPR) modeling of stability constants for the metal:ligand
ratio 1:1 (logK) and 1:2 (logb2) complexes of 3 transition
metal ions with diverse organic ligands in aqueous solution
was performed using ensemble multiple linear regression
analysis and substructural molecular fragment descriptors.
The modeling was performed on the sets containing 396
and 132 (Co2+), 613 and 233 (Ni2+), 883 and 257 (Cu2+)
logK and logb2values, respectively. The models have been
validated in external fivefold cross-validations procedure
as well as on the external test set containing new ligands
recently reported in the literature. Predicted logK and logb2
values were calculated as arithmetic means of several
hundred individual models (consensus models) using their
applicability domains in averaging. The root mean squared
error of predictions varies from 0.94 to 1.2 (logK) and from
1.2 to 1.4 (logb2) which is close to observed experimental
systematic errors. Linear correlations between experimen-
tal logK values for pair of metal ions were evaluated. For
all metal ions and ligands forming both 1:1 and 1:2 com-
plexes the following ratio is observed: logb2/
logK = 1.8 ± 0.1, n = 492.