Quantitative Structure−Property Relationships for Enhancing Predictions of Synthetic Organic Chemical Removal from Drinking Water by Granular Activated Carbon

Abstract

Granular activated carbon is a frequently explored technology for removing synthetic organic contaminants from drinking water sources. The success of this technology relies on a number of factors based not only on the adsorptive properties of the contaminant but also on properties of the water itself, notably the presence of substances in the water which compete for adsorption sites. Because it is impractical to perform field-scale evaluations for all possible contaminants, the pore surface diffusion model (PSDM) has been developed and used to predict activated carbon column performance using single-solute isotherm data as inputs. Many assumptions are built into this model to account for kinetics of adsorption and competition for adsorption sites. This work further evaluates and expands this model, through the use of quantitative structure-property relationships (QSPRs) to predict the effect of natural organic matter fouling on activated carbon adsorption of specific contaminants. The QSPRs developed are based on a combination of calculated topographical indices and quantum chemical parameters. The QSPRs were evaluated in terms of their statistical predictive ability,the physical significance of the descriptors, and by comparison with field data. The QSPR-enhanced PSDM was judged to give results better than what could previously be obtained.

Selection of organic process and source indicator substances for the anthropogenically influenced water cycle

“…A selection of representative OMP with regard to physico-chemical and structural properties has been provided for drinking water treatment by Jin and Peldszus (2012). Quantitative relationships of OMP structure and property (QSPR) or activity (QSAR) have been applied to predict the behavior of OMP in treatment processes (Magnuson and Speth, 2005;Lei and Snyder, 2007;Yangali-Quintanilla et al, 2010). Reemtsma et al (2006) introduced the water cycle spreading index that provides information on the fate of OMP.…”

Quantitative structure property relationships for the adsorption of pharmaceuticals onto activated carbon

“…The near impossibility of experimentally studying chemicals on an individual basis indicates a need to develop correlations capable of predicting the adsorption equilibrium capacities from chemical and/or physical properties. Quantitative structure property relationships (QSPRs) have been developed to predict the adsorption equilibrium capacity (Kamlet et al 1985;Blum et al 1994;Luehrs et al 1996;Brasquet & Le Cloirec 1999;Crittenden et al 1999;Magnuson & Speth 2005;Mezzari et al 2006).…”

Framework for Evaluating Sorbent Usage Rate of Various Sorption Column Configurations with and without Bypass Blending

“…Other researchers have also found the PSDM useful in simulating adsorption systems in various situations (e.g. Fritz et al, 1980;Zimmer et al, 1988;Hand et al, 1989;Magnuson and Speth, 2005;Hristovski et al, 2008a and2008b). By accounting for both pore and surface diffusion, the PSDM is referred to as "the most comprehensive mass transfer model" by Hand et al (1997) and has been utilized to model an array of systems including newer technologies such as sorption of arsenate with zirconium oxide-based media in Hristovski et al (2008b).…”