The adsorption of 115 emerging contaminants, mainly organic chemicals identified by the US Environmental Protection Agency's 2009 Contaminant Candidate List 3, was ranked using two published classical quantitative structure-activity relationship (QSAR) models and a newly developed quantum QSAR model. Approximately 75% of the investigated contaminants were predicted to be cost-effectively treatable, with an activated carbon usage rate below 10 mg/L. A limited experimental validation campaign was carried out by rapid small-scale column testing (RSSCT) using Lake Ontario water for eight selected compounds: 17β-estradiol, ibuprofen, diazinon, sulfamethoxazole, carbamazepine, 4-nonylphenol diethoxalyate, azithromycin and tylosin, with the activated carbon adsorption of the latter three having never been previously reported. The experimental results were consistent with the quantum chemistry model rankings.
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Research Article|
September 12 2013
Modeling the adsorption of emerging contaminants on activated carbon: classical and quantum QSAR approaches Available to Purchase
Juan Zhang;
Juan Zhang
1Department of Civil Engineering, University of Toronto, 35 St George St, Toronto, Ontario, Canada M5S 1A4
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Ron Hofmann
1Department of Civil Engineering, University of Toronto, 35 St George St, Toronto, Ontario, Canada M5S 1A4
E-mail: [email protected]
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Water Supply (2013) 13 (6): 1543–1552.
Article history
Received:
January 25 2013
Accepted:
May 17 2013
Citation
Juan Zhang, Ron Hofmann; Modeling the adsorption of emerging contaminants on activated carbon: classical and quantum QSAR approaches. Water Supply 1 November 2013; 13 (6): 1543–1552. doi: https://doi.org/10.2166/ws.2013.163
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