Techno Press
You logged in as Techno Press

Membrane Water Treatment
  Volume 1, Number 3, July 2010 , pages 181-192
DOI: https://doi.org/10.12989/mwt.2010.1.3.181
 


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

 
Abstract
    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.
 
Address
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
 

Techno-Press: Publishers of international journals and conference proceedings.       Copyright © 2022 Techno Press
P.O. Box 33, Yuseong, Daejeon 305-600 Korea, Tel: +82-42-828-7996, Fax : +82-42-828-7997, Email: info@techno-press.com