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Membrane Water Treatment
  Volume 1, Number 3, July 2010 , pages 181-192

Prediction of retention of uncharged solutes in nanofiltration by means of molecular descriptors
Alicja Nowaczyk, Jacek Nowaczyk and Stanis aw Koter

    A linear quantitative structure-property relationship (QSPR) model is presented for the prediction of rejection in permeation through membrane. The model was produced by using the multiple linear regression (MLR) technique on the database consisting of retention data of 25 pesticides in 4 different membrane separation experiments. Among the 3224 different physicochemical, topological and structural descriptors that were considered as inputs to the model only 50 were selected using several criteria of elimination. The physical meaning of chosen descriptor is discussed in detail. The accuracy of the proposed MLR models is illustrated using the following evaluation techniques: leave-one-out cross validation procedure, leave-many-out cross validation procedure and Y-randomization.
Key Words
    nanofiltration; retention; pesticides; QSPR analysis.
Department of Organic Chemistry, Faculty of Pharmacy, Collegium Medicum in Bydgoszcz,
Nicolaus Copernicus University, 9 Sklodowskiej-Curie St., 85-094 Bydgoszcz, Poland
Faculty of Chemistry, Nicolaus Copernicus University, 7 Gagarin St., 87-100 Torun, Poland

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