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QSPR Modeling of the AmIII / EuIII Separation Factor: How Far Can we Predict?статья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
- Авторы: Varnek A., Fourches D., Sieffert N., Solov’ev V.P., Hill C., Lecomte M.
- Журнал: Solvent Extraction and Ion Exchange
- Том: 25
- Номер: 1
- Год издания: 2007
- Издательство: Taylor & Francis
- Местоположение издательства: United Kingdom
- Первая страница: 1
- Последняя страница: 26
- DOI: 10.1080/07366290601067481
- 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.
- Добавил в систему: Соловьев Виталий Петрович