Modeling the Uptake of Neutral Organic Chemicals on XAD Passive Air Samplers under Variable Temperatures, External Wind Speeds and Ambient Air Concentrations (PAS-SIM)

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Abstract
The main objective of this study was to evaluate the performance and demonstrate the utility of a fugacity-based model of XAD passive air samplers (XAD-PAS) designed to simulate the uptake of neutral organic chemicals under variable temperatures, external wind speeds and ambient air concentrations. The model (PAS-SIM) simulates the transport of the chemical across the air-side boundary layer and within the sampler medium, which is segmented into a user-defined number of thin layers. Model performance was evaluated using data for polychlorinated biphenyls (PCBs) and polycyclic aromatic hydrocarbons (PAHs) from a field calibration study (i.e., active and XAD-PAS data) conducted in Egbert, Ontario, Canada. With some exceptions, modeled PAS uptake curves are in good agreement with the empirical PAS data. The results are highly encouraging, given the uncertainty in the active air sampler data used as input and other uncertainties related to model parametrization (e.g., sampler–air partition coefficients, the influence of wind speed on sampling rates). The study supports the further development and evaluation of the PAS-SIM model as a diagnostic (e.g., to aid interpretation of calibration studies and monitoring data) and prognostic (e.g., to inform design of future passive air sampling campaigns) tool.

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