QSPR Modeling of the AmIII / EuIII Separation Factor: How Far Can we Predict?статья
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Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
Аннотация: Exhaustive quantitative structure-property relationship (QSPR) modeling of
the separation factor logSF for 46 polyazaheterocyclic ligands extracting Am3þand
Eu3þfrom nitric acid aqueous solution to the 1,1,2,2–tetrachloroethane phase has
been done using different computational approaches. Modeling methods included
Multiple Linear Regression, Radial Basis Function Neural Networks, and Associated
Neural Networks; two types of descriptors (substructural molecular fragments and
molecular descriptors) and different techniques of variable selection have been
employed. The developed QSPR models applied for novel t-Bu-hemi-BTP ligand
resulted in logSF = 1.07 - 1.46; these predicted values somewhat exceed the experi-
mental value logSF = 1.0. Several hypothetical extractants potentially possessing high
logSF values are proposed. An influence of uncertainties in initial experimental data as
well as the choice of the theoretical approach on the performance of QSPR models is
discussed.