Developing a consistent model for predicting equilibration in polymeric passive samplers across various HOC classes in sediment pore water

• Published in: Chemosphere (Oxford) 2024-11, Vol.368, p.143781, Article 143781
• Main Authors: Alborzi, Ashkan, Hajian Z.D., Moein, Garza-Rubalcava, Uriel, Hussain, Tariq, Rashedul Islam, M.D., Howe, Joshua D., Reible, Danny
• Format: Article
• Language: English
• Subjects: Dimethylpolysiloxanes - chemistry; Dioxins - analysis; Dioxins - chemistry; Environmental Monitoring - methods; Geologic Sediments - chemistry; Hydrophobic and Hydrophilic Interactions; Models, Chemical; Polychlorinated Biphenyls - analysis; Polychlorinated Biphenyls - chemistry; Polycyclic Aromatic Hydrocarbons - analysis; Polycyclic Aromatic Hydrocarbons - chemistry; Polyethylene - chemistry; Polymers - chemistry; Quantitative Structure-Activity Relationship; Water - chemistry; Water Pollutants, Chemical - analysis; Water Pollutants, Chemical - chemistry
• ISSN: 0045-6535; 1879-1298; 1879-1298
• DOI: 10.1016/j.chemosphere.2024.143781

The use of polymeric passive samplers (often polydimethylsiloxane, PDMS, or low-density polyethylene, LDPE) to indicate water concentrations of hydrophobic organic compounds under environmental conditions generally requires two key parameters, a compound-specific polymer-water equilibrium partition coefficient (Kpw), and the degree of equilibration achieved in a given environmental exposure scenario. Herein, we have developed model to extrapolate equilibration of performance reference compounds between polymer and pore water across different compound classes that is also dependent upon accurate estimates of Kpw. We have also developed quantitative structure-activity relationship (QSAR) models, to estimate Kpw for PAHs, PCBs, DDx, and dioxin/furans for the two most common polymeric samplers, PDMS and LDPE. The QSAR models developed in this study provide high accuracy consistent estimates for Kpw across the different HOC families. The root mean square error of the QSAR for KLDPE−w was 0.226 log units based upon measured values for 159 compounds and 0.184 log units for KPDMS−w based upon measured values for 131 compounds. [Display omitted] •A model is required to predict passive sampling equilibration from a small set of PRCs.•The rate of equilibration in passive sampling is controlled by both transport and hydrophobicity.•Kpw provides a consistent measure of hydrophobicity that directly relates to equilibration for different HOCs.•QSARs relating Kpw to physical properties were developed for LDPE and PDMS.