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USE OF QSPRS IN IMPROVING CARBON ADSORPTION MODELING OF EPA CONTAMINANT CANDIDATE COMPOUNDS
Citation:
Magnuson*, M L. AND T F. Speth*. USE OF QSPRS IN IMPROVING CARBON ADSORPTION MODELING OF EPA CONTAMINANT CANDIDATE COMPOUNDS. 224th ACS National Meeting, Boston, MA, 08/22-28/2002.
Description:
Activated carbon adsorption of EPA contaminant candidate list (CCL) compounds is under investigation as a treatment technology for contaminated drinking water. Historically, EPA, in support of drinking water regulations, has used a number of techniques to calculate field-scale carbon use rates, and hence treatment costs, based on data from bottle point isotherms. Currently, two competing models are being used for the CCL compounds. A quantitative structure-property relationship (QSPR), blending molecular and quantum chemical descriptors, was developed for the CCL organic chemicals, and was used to refine the input parameters used in one model to calculate carbon use rates. The use of the QSPR helped to reconcile differences between the competing carbon use rate models, which may enable more accurate cost data in support of the regulations. It also minimized the number of time-consuming experiments otherwise required to measure physiochemical properties. This presentation will discuss the development of the QSPR and its application to understanding carbon adsorption and predicting carbon use rates.