title: 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.
authors.affiliation: Water Supply and Water Resources Division, National Risk Management Research Laboratory, United States Environmental Protection Agency, 26 West Martin Luther King Drive, Cincinnati, Ohio 45268, USA. magnuson.matthew@epa.gov
authors.forename: Matthew L
authors.initials: ML
authors.lastname: Magnuson
authors.forename: Thomas F
authors.initials: TF
authors.lastname: Speth
mesh_terms: D000327:Adsorption; D002606:Charcoal / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D009930:Organic Chemicals / Q000032:analysis / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000032:analysis*; D018508:Water Purification / Q000379:methods*
chemical_list: D009930:Organic Chemicals; D014874:Water Pollutants, Chemical; D002606:Charcoal