title: Selection of representative emerging micropollutants for drinking water treatment studies: a systematic approach.
abstract: Micropollutants remain of concern in drinking water, and there is a broad interest in the ability of different treatment processes to remove these compounds. To gain a better understanding of treatment effectiveness for structurally diverse compounds and to be cost effective, it is necessary to select a small set of representative micropollutants for experimental studies. Unlike other approaches to-date, in this research micropollutants were systematically selected based solely on their physico-chemical and structural properties that are important in individual water treatment processes. This was accomplished by linking underlying principles of treatment processes such as coagulation/flocculation, oxidation, activated carbon adsorption, and membrane filtration to compound characteristics and corresponding molecular descriptors. A systematic statistical approach not commonly used in water treatment was then applied to a compound pool of 182 micropollutants (identified from the literature) and their relevant calculated molecular descriptors. Principal component analysis (PCA) was used to summarize the information residing in this large dataset. D-optimal onion design was then applied to the PCA results to select structurally representative compounds that could be used in experimental treatment studies. To demonstrate the applicability and flexibility of this selection approach, two sets of 22 representative micropollutants are presented. Compounds in the first set are representative when studying a range of water treatment processes (coagulation/flocculation, oxidation, activated carbon adsorption, and membrane filtration), whereas the second set shows representative compounds for ozonation and advanced oxidation studies. Overall, selected micropollutants in both lists are structurally diverse, have wide-ranging physico-chemical properties and cover a large spectrum of applications. The systematic compound selection approach presented here can also be adjusted to fit individual research needs with respect to type of micropollutants, treatment processes and number of compounds selected.
authors.affiliation: NSERC Chair in Water Treatment, Department of Civil and Environmental Engineering, University of Waterloo, Waterloo, Ontario, Canada. x3jin@engmail.uwaterloo.ca
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Jin
authors.forename: Sigrid
authors.initials: S
authors.lastname: Peldszus
mesh_terms: D000327:Adsorption; D016208:Databases, Factual; D060766:Drinking Water / Q000737:chemistry*; D005374:Filtration; D005427:Flocculation; D010084:Oxidation-Reduction; D010126:Ozone; D025341:Principal Component Analysis; D014874:Water Pollutants, Chemical / Q000032:analysis* / Q000737:chemistry / Q000145:classification; D018508:Water Purification / Q000379:methods*
chemical_list: D060766:Drinking Water; D014874:Water Pollutants, Chemical; D010126:Ozone