Application of Mass Balance Models and the Chemical Activity Concept To Facilitate the Use of in Vitro Toxicity Data for Risk Assessment

Practical, financial, and ethical considerations related to conducting extensive animal testing have resulted in various initiatives to promote and expand the use of in vitro testing data for chemical evaluations. Nominal concentrations in the aqueous phase corresponding to an effect (or biological activity) are commonly reported and used to characterize toxicity (or biological response). However, the true concentration in the aqueous phase can be substantially different from the nominal. To support in vitro test design and aid the interpretation of in vitro toxicity data, we developed a mass balance model that can be parametrized and applied to represent typical in vitro test systems. The model calculates the mass distribution, freely dissolved concentrations, and cell/tissue concentrations corresponding to the initial nominal concentration and experimental conditions specified by the user. Chemical activity, a metric which can be used to assess the potential for baseline toxicity to occur, is also calculated. The model is first applied to a set of hypothetical chemicals to illustrate the degree to which test conditions (e.g., presence or absence of serum) influence the distribution of the chemical in the test system. The model is then applied to set of 1194 real substances (predominantly from the ToxCast chemical database) to calculate the potential range of concentrations and chemical activities under assumed test conditions. The model demonstrates how both concentrations and chemical activities can vary by orders of magnitude for the same nominal concentration

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

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

Exploring the Role of Shelf Sediments in the Arctic Ocean in Determining the Arctic Contamination Potential of Neutral Organic Contaminants

The main objective of this study was to model the contribution of shelf sediments in the Arctic Ocean to the total mass of neutral organic contaminants accumulated in the Arctic environment using a standardized emission scenario for sets of hypothetical chemicals and realistic emission estimates (1930–2100) for polychlorinated biphenyl congener 153 (PCB-153). Shelf sediments in the Arctic Ocean are shown to be important reservoirs for neutral organic chemicals across a wide range of partitioning properties, increasing the total mass in the surface compartments of the Arctic environment by up to 3.5-fold compared to simulations excluding this compartment. The relative change in total mass for hydrophobic organic chemicals with log air–water partition coefficients ≥0 was greater than for chemicals with properties similar to typical POPs. The long-term simulation of PCB-153 generated modeled concentrations in shelf sediments in reasonable agreement with available monitoring data and illustrate that the relative importance of shelf sediments in the Arctic Ocean for influencing surface ocean concentrations (and therefore exposure via the pelagic food web) is most pronounced once primary emissions are exhausted and secondary sources dominate. Additional monitoring and modeling work to better characterize the role of shelf sediments for contaminant fate is recommended