Citation:

Magnuson*, M L. AND T F. Speth*. QUANTITATIVE STRUCTURE—PROPERTY RELATIONSHIPS FOR ENHANCING PREDICTIONS OF SYNTHETIC ORGANIC CHEMICAL REMOVAL FROM DRINKING WATER BY GRANULAR ACTIVATED CARBON. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, 39(19):7706-7711, (2005).

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Published Journal Article

Description:

A number of mathematical models have been developed to predict activated carbon column performance using single-solute isotherm data as inputs. Many assumptions are built into these models to account for kinetics of adsorption and competition for adsorption sites. This work further evaluates and expands these models, through the use of quantitative structure property relationships (QSPRs) to predict the effect of natural organic matter fouling on activated carbon adsorption. The QSPR developed is based on a combination of calculated topographical indices and quantum chemical parameters. Activated carbon isotherm data were determined for many of the compounds under consideration for possible regulation as listed in the U.S. Environmental Protection Agency's Contaminant Candidate List. Using these data as inputs, the QSPR-enhanced carbon adsorption model was found to give better results than what could previously be obtained. Judging from the model results, many of these drinking water contaminants should be easily removed by activated carbon. The generalized application of QSPR for predicting carbon use rates for other compounds is discussed.

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