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dc.contributor.authorGrant, Sharon
dc.contributor.authorSchacht, Veronika
dc.contributor.authorEscher, Beate I.
dc.contributor.authorHawker, Darryl
dc.contributor.authorGaus, Caroline
dc.date.accessioned2018-09-05T05:15:02Z
dc.date.available2018-09-05T05:15:02Z
dc.date.issued2016
dc.identifier.issn0013-936Xen_US
dc.identifier.doi10.1021/acs.est.5b04655en_US
dc.identifier.urihttp://hdl.handle.net/10072/99948
dc.description.abstractFreely dissolved aqueous concentration and chemical activity are important determinants of contaminant transport, fate, and toxic potential. Both parameters are commonly quantified using Solid Phase Micro-Extraction (SPME) based on a sorptive polymer such as polydimethylsiloxane (PDMS). This method requires the PDMS–water partition constants, KPDMSw, or activity coefficient to be known. For superhydrophobic contaminants (log KOW >6), application of existing methods to measure these parameters is challenging, and independent measures to validate KPDMSw values would be beneficial. We developed a simple, rapid method to directly measure PDMS solubilities of solid contaminants, SPDMS(S), which together with literature thermodynamic properties was then used to estimate KPDMSw and activity coefficients in PDMS. PDMS solubility for the test compounds (log KOW 7.2–8.3) ranged over 3 orders of magnitude (4.1–5700 μM), and was dependent on compound class. For polychlorinated biphenyls (PCBs) and polychlorinated dibenzo-p-dioxins (PCDDs), solubility-derived KPDMSw increased linearly with hydrophobicity, consistent with trends previously reported for less chlorinated congeners. In contrast, subcooled liquid PDMS solubilities, SPDMS(L), were approximately constant within a compound class. SPDMS(S) and KPDMSw can therefore be predicted for a compound class with reasonable robustness based solely on the class-specific SPDMS(L) and a particular congener’s entropy of fusion, melting point, and aqueous solubility.en_US
dc.description.peerreviewedYesen_US
dc.languageEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofpagefrom3047en_US
dc.relation.ispartofpageto3054en_US
dc.relation.ispartofissue6en_US
dc.relation.ispartofjournalEnvironmental Science & Technologyen_US
dc.relation.ispartofvolume50en_US
dc.subject.fieldofresearchPhysical Chemistry of Materialsen_US
dc.subject.fieldofresearchcode030304en_US
dc.titleExperimental Solubility Approach to Determine PDMS−Water Partition Constants and PDMS Activity Coefficientsen_US
dc.typeJournal articleen_US
dc.type.descriptionC1 - Peer Reviewed (HERDC)en_US
dc.type.codeC - Journal Articlesen_US
gro.hasfulltextNo Full Text


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