| Endocrine disrupting compounds, pharmaceuticals, and personal care products, collectively referred to as EDC/PPCPs, have been recognized as emerging contaminants and as a universal concern regarding their presence in wastewater effluents. EDC/PPCPs have the potential to contaminate water sources that are used to feed drinking water treatment plants as well as environmental ecosystems that are on the receiving end of wastewater effluent.;Computational chemistry techniques are implemented via quantitative structure-property and structure-activity relationships (QSPR/QSARs) to relate compound characteristics and properties of the EDC/PPCPs to their removal in typical water treatment processes -- specifically, activated carbon adsorption and nanofiltration (NF) and reverse osmosis (RO) membrane processes. Molecular descriptors are correlated to process response values to develop predictive models for treatment potential. Process response is represented by percent rejection (membranes) and as Freundlich and Dubinin isotherms (adsorption). Experimental batch reactor adsorption data was collected to create an external validation dataset to evaluate adsorption QSPR/QSAR models as they would be used for initial design by water treatment utilities. |
