Modeling binding of organic pollutants to a clay-polycation adsorbent using quantitative structural-activity relationships (QSARs)

Adi Radian, Merav Fichman, Yael Mishael

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The adsorption of organic pollutants to a novel adsorbent-polyvinyl-pyridine-. co-styrene-montmorillonite nanocomposite was quantified and modeled. To elucidate the adsorption mechanisms, experimental methods and QSAR analysis were combined, searching for correlations between the pollutant-nanocomposite adsorption coefficient (kd) and pollutant chemical-physical properties. The adsorption isotherms at a wide range of concentrations were fitted to the Freundlich equation and the log kd values were extracted at a low, environmentally significant, concentration. A significant regression was achieved with QSAR, predicting adsorption affinity by four meaningful descriptors: adsorption was positively correlated to heat of formation, number of hydrogen acceptor groups and the partitioning coefficient, and was negatively correlated to molecular mass. The resulting model predicted log kd for test pollutants with an average deviation of only 0.77 log units from the experimental values. Consequently, this method could be applied to better understand adsorption mechanisms and to screen for compatibility between pollutants and a variety of novel and commonly used adsorbents.

Original languageEnglish (US)
Pages (from-to)241-247
Number of pages7
JournalApplied Clay Science
Volume116-117
DOIs
StatePublished - Nov 1 2015

Bibliographical note

Funding Information:
This research was supported by The Bi-National (Israel–US) Foundation (application # 2010438 ). In addition, we would like to thank Mr. Oren Ish-Am for his noteworthy contribution regarding the statistical analysis of the results.

Keywords

  • Adsorption
  • Clay-polymer nanocomposites (CPNs)
  • Pollutant removal
  • QSAR

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