Evaluating dissolved organic carbon-water partitioning using polyparameter linear free energy relationships: Implications for the fate of disinfection by-products

Neale, Peta A., Escher, Beate I., Goss, Kai-Uwe and Endo, Satoshi (2012) Evaluating dissolved organic carbon-water partitioning using polyparameter linear free energy relationships: Implications for the fate of disinfection by-products. Water Research, 46 11: 3637-3645. doi:10.1016/j.watres.2012.04.005


Author Neale, Peta A.
Escher, Beate I.
Goss, Kai-Uwe
Endo, Satoshi
Title Evaluating dissolved organic carbon-water partitioning using polyparameter linear free energy relationships: Implications for the fate of disinfection by-products
Journal name Water Research   Check publisher's open access policy
ISSN 0043-1354
1879-2448
Publication date 2012-07
Year available 2012
Sub-type Article (original research)
DOI 10.1016/j.watres.2012.04.005
Volume 46
Issue 11
Start page 3637
End page 3645
Total pages 9
Place of publication London, United Kingdom
Publisher IWA Publishing
Collection year 2013
Language eng
Formatted abstract
The partitioning of micropollutants to dissolved organic carbon (DOC) can influence their toxicity, degradation, and transport in aquatic systems. In this study carbon-normalized DOC–water partition coefficients (KDOC–w) were measured for a range of non-polar and polar compounds with Suwannee River fulvic acid (FA) using headspace and solid-phase microextraction (SPME) methods. The studied chemicals were selected to represent a range of properties including van der Waal forces, cavity formation and hydrogen bonding interactions. The KDOC–w values were used to calibrate a polyparameter linear free energy relationship (pp-LFER). The difference between experimental and pp-LFER calculated KDOC–w values was generally less than 0.3 log units, indicating that the calibrated pp-LFER could provide a good indication of micropollutant interaction with FA, though statistical analysis suggested that more data would improve the predictive capacity of the model. A pp-LFER was also calibrated for Aldrich humic acid (HA) using KDOC–w values collected from the literature. Both experimental and pp-LFER calculated KDOC–w values for Aldrich HA were around one order of magnitude greater than Suwannee River FA. This difference can be explained by the higher cavity formation energy in Suwannee River FA. Experimental and pp-LFER calculated KDOC–w values were compared for halogenated alkanes and alkenes, including trihalomethane disinfection by-products, with good agreement between the two approaches. Experimental and calculated values show that DOC–water partitioning is generally low; indicating that sorption to DOC is not an important fate process for these chemicals in the environment.
Keyword Fulvic acid
Partition coefficient
Polyparameter linear
Free energy relationship
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
National Research Centre for Environmental Toxicology Publications
 
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