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ISSN 1998-9539

New Approach for Accurate QSPR Modeling of Metal Complexation: Application to Stability Constants of Complexes of Lanthanide Ions Ln3+, Ag+, Zn2+, Cd2+ and Hg2+ with Organic Ligands in Water

V. P. Solov’ev,a@ A. Yu. Tsivadze,a and A. A. Varnekb

 

aInstitute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
bLaboratoire d’Infochimie, UMR 7177 CNRS, Université de Strasbourg, 67000 Strasbourg, France

 

@Corresponding author E-mail: solovev-vp@mail.ru 

 

Macroheterocycles 2012 5(4-5) 404-410

 

DOI: 10.6060/mhc2012.121104s

 

A new definition of models applicability domain is proposed which is based on the selection of sufficient portion of individual QSPR models to be accepted for property prediction. The approach has been demonstrated in ensemble modeling for assessment of the stability constants logKML.

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