A novel method for measuring polymer–water partition coefficients

Zhu, Tengyi; Jafvert, Chad T.; Fu, Dafang; Hu, Yue

doi:10.1016/j.chemosphere.2014.12.040

Cited by 14 publications

(14 citation statements)

References 37 publications

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“…Similar to our results for PDMS, relatively constant calculated subcooled liquid solubilities in low density polyethylene (LDPE) and octanol have been reported across the homologue series of PAHs, PCBs, and PBDEs, , and for PCBs and PCDDs, respectively. In our study, the subcooled liquid PDMS solubility of PCDDs and OCDF was approximately two times higher than that of the comparatively larger PCBs.…”

Section: Resultssupporting

confidence: 89%

Experimental Solubility Approach to Determine PDMS–Water Partition Constants and PDMS Activity Coefficients

Grant

Schacht

Escher

et al. 2016

Environ. Sci. Technol.

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Freely 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.

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Section: Resultssupporting

confidence: 89%

Experimental Solubility Approach to Determine PDMS–Water Partition Constants and PDMS Activity Coefficients

Grant

Schacht

Escher

et al. 2016

Environ. Sci. Technol.

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“…The slope <1 means that more hydrophobic chemicals do not proportionally partition between octanol or hexane and PS. This is in contrast to the rubbery polymers PDMS and LDPE, for which the regressions of the log polymer-water partition constants with log K ow have slopes close to one while their absolute values are approximately one log-unit lower (log K PDMS/w ). , This difference might be the result of the inflexible matrix of the PS that is characterized by little void space, in which larger, more hydrophobic chemicals lack space thus do not accumulate to the same extent as in PDMS and LDPE, which are characterized by a large free volume between the molecules . We calculated apparent surface water partition constants K surf/w(apparent, 48h) from the absorbed concentration in the PS after 48 h in units of m 3 /m 2 to perform a comparison between the current and a literature study that determined 48-h partitioning of polycyclic hydrocarbons (PAHs) to PS (SI Figure S7).…”

Section: Resultsmentioning

confidence: 99%

Application of Experimental Polystyrene Partition Constants and Diffusion Coefficients to Predict the Sorption of Neutral Organic Chemicals to Multiwell Plates in in Vivo and in Vitro Bioassays

Fischer

Cirpka

Goss

et al. 2018

Environ. Sci. Technol.

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Sorption to the polystyrene (PS) of multiwell plates can affect the exposure to organic chemicals over time in in vitro and in vivo bioassays. Experimentally determined diffusion coefficients in PS (D PS) were in a narrow range of 1.25 to 8.0 · 10–16 m2 s–1 and PS-water partition constants (K PS/w) ranged from 0.04 to 5.10 log-units for 22 neutral organic chemicals. A kinetic model, which explicitly accounts for diffusion in the plastic, was applied to predict the depletion of neutral organic chemicals from different bioassay media by sorption to various multiwell plate formats. For chemicals with log K ow > 3, the medium concentrations decreased rapidly and considerably in the fish embryo toxicity assay but medium concentrations remained relatively constant in the cell-based bioassays with medium containing 10% fetal bovine serum (FBS), emphasizing the ability of the protein- and lipid-rich medium to compensate for losses by multiwell plate sorption. The PS sorption data may serve not only for exposure assessment in bioassays but also to model the contaminant uptake by and release from plastic packaging material and the chemical transport by PS particles in the environment.

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“…However, some of these additional studies, as well as some already included by Lohmann (2012), reported K PE‐w values determined at conditions other than those specified in the present study as “standard conditions” (i.e., freshwater of 20 ± 2 °C). As mentioned in the Materials and Methods section, data from these studies (Adams et al, 2007; Booij et al, 2003; Lee et al, 2014; Perron et al, 2009; Zhu et al, 2015) were excluded from the present database. As a result, the present database contains K PE‐w values from 10 studies for PAHs (Supporting Information, Table S3A) and from 4 studies for PCBs (Supporting Information, Table S3B).…”

Section: Resultsmentioning

confidence: 99%

“…After all, polymer–water partitioning is dependent on temperature (Booij et al, 2003; Jonker et al, 2015; Muijs & Jonker, 2009) and salinity (Jonker & Muijs, 2010; Jonker et al, 2015), and coefficients determined at different temperatures or salinities should therefore not be pooled. Thus K PE‐w and K PDMS‐w values resulting from seawater exposures (Lee et al, 2014; Perron et al, 2009; Reitsma et al, 2013; Zeng et al, 2005) or experiments performed at lower (Booij et al, 2003; Reitsma et al, 2013) or higher temperatures (Adams et al, 2007; Booij et al, 2003; Eganhouse, 2016; Grant et al, 2016; Hsieh et al, 2011; Lee et al, 2014; Mayer et al, 2000; Paschke & Popp, 2003; Yang et al, 2007; Zhu et al, 2015) were excluded from the database. The temperature range of 20 ± 2 °C was selected because it matches with the exposure temperature applied in the majority of (high‐quality) literature studies and the present study, as well as with the exposure temperature defined in the recently published passive sampling standard protocol (Jonker et al, 2020).…”

Section: Methodsmentioning

confidence: 99%

“…Experimentally determined polyethylene-water (K PE-w ) and PDMS-water (K PDMS-w ) partition coefficients for PAHs and PCBs were collected from the scientific literature published up until mid-2021. In contrast to previous data compilations and comparisons (see Bao et al, 2012;DiFilippo & Eganhouse, 2010;Hale et al, 2010;Lohmann, 2012;Reitsma et al, 2013;Smedes et al, 2009;Zhu et al, 2015), in which all available data were included, the present compilation only includes coefficients determined under "standard conditions," that is, in freshwater (salinity less than 0.5 ppt) at 20 ± 2 °C (Jonker et al, 2015). After all, polymer-water partitioning is dependent on temperature (Booij et al, 2003;Jonker et al, 2015;Muijs & Jonker, 2009) and salinity (Jonker & Muijs, 2010;Jonker et al, 2015), and coefficients determined at different temperatures or salinities should therefore not be pooled.…”

Section: Literature K P-w Data Compilationmentioning

confidence: 99%

See 1 more Smart Citation

Polyethylene–Water and Polydimethylsiloxane–Water Partition Coefficients for Polycyclic Aromatic Hydrocarbons and Polychlorinated Biphenyls: Influence of Polymer Source and Proposed Best Available Values

Jonker

2022

Enviro Toxic and Chemistry

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For most passive sampling applications, the availability of accurate passive sampler-water partition coefficients (K p-w ) is of key importance. Unfortunately, a huge variability exists in literature K p-w values, in particular for hydrophobic chemicals such as polycyclic aromatic hydrocarbons (PAHs) and polychlorinated biphenyls (PCBs). This variability is a major source of concern in the passive sampling community, which would benefit from high-quality K p-w data. Hence, in the present study "best available" PAH and PCB K p-w values are proposed for the two most often applied passive sampling materials, that is, low-density polyethylene and polydimethylsiloxane (PDMS), based on (1) a critical assessment of existing literature data, and (2) new K p-w determinations for polyethylene and PDMS, with both polymers coming in six different versions (suppliers, thicknesses). The experimental results indicated that K p-w values for PDMS are independent of the source, thus allowing straightforward standardization. In contrast, K p-w values for polyethylene from different sources differed by up to 30%. Defining best available K p-w values for this polymer therefore may require standardization of the polymer source. Application of the proposed best available K p-w values will substantially improve the accuracy of freely dissolved concentration results by users and the potential for comparisons across laboratories. Environ Toxicol Chem 2022;41:1370-1380.

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A novel method for measuring polymer–water partition coefficients

Cited by 14 publications

References 37 publications

Experimental Solubility Approach to Determine PDMS–Water Partition Constants and PDMS Activity Coefficients

Experimental Solubility Approach to Determine PDMS–Water Partition Constants and PDMS Activity Coefficients

Application of Experimental Polystyrene Partition Constants and Diffusion Coefficients to Predict the Sorption of Neutral Organic Chemicals to Multiwell Plates in in Vivo and in Vitro Bioassays

Polyethylene–Water and Polydimethylsiloxane–Water Partition Coefficients for Polycyclic Aromatic Hydrocarbons and Polychlorinated Biphenyls: Influence of Polymer Source and Proposed Best Available Values

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