A multitude of pharmaceuticals and personal care products (PPCPs) as well as other micropollutants have been detected in the aquatic environment, sometimes even in finished drinking water. Hence, the efficiency of water treatment processes needs to be determined but only few compounds can be studied due to resource limitations. Careful compound selection for treatment and modeling studies is therefore imperative. A systematic statistical approach was employed to select representative micropollutants from a large pool of candidate compounds based on the principle that physico-chemical properties of micropollutants govern their removal in water treatment processes (e.g. adsorption, oxidation). First, properties of micropollutants were described by relevant molecular descriptors and the resulting dataset was analyzed by principal component analysis. Second, structurally representative compounds were identified by D-optimal onion design. This approach was used successfully in a modeling study and can be adapted to a wide range of scenarios to meet other researchers' needs.

So many PPCPs, which to study? A systematic approach to select representative compounds for water treatment studies

245th National Meeting (2013)

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