Developing and applying metamodels of high resolution process-based simulations for high throughput exposure assessment of organic chemicals in riverine ecosystems.

As defined by Wikipedia (https://en.wikipedia.org/wiki/Metamodeling), "(a) metamodel or surrogate model is a model of a model, and metamodeling is the process of generating such metamodels." The goals of metamodeling include, but are not limited to (1) developing functional or statistical relationships between a model's input and output variables for model analysis, interpretation, or information consumption by users' clients; (2) quantifying a model's sensitivity to alternative or uncertain forcing functions, initial conditions, or parameters; and (3) characterizing the model's response or state space. Using five models developed by the US Environmental Protection Agency, we generate a metamodeling database of the expected environmental and biological concentrations of 644 organic chemicals released into nine US rivers from wastewater treatment works (WTWs) assuming multiple loading rates and sizes of populations serviced. The chemicals of interest have log n-octanol/water partition coefficients (logKOW) ranging from 3 to 14, and the rivers of concern have mean annual discharges ranging from 1.09 to 3240m3/s. Log-linear regression models are derived to predict mean annual dissolved and total water concentrations and total sediment concentrations of chemicals of concern based on their logKOW, Henry's Law Constant, and WTW loading rate and on the mean annual discharges of the receiving rivers. Metamodels are also derived to predict mean annual chemical concentrations in fish, invertebrates, and periphyton. We corroborate a subset of these metamodels using field studies focused on brominated flame retardants and discuss their application for high throughput screening of exposures to human and ecological populations and for analysis and interpretation of field data.

Application of ecosystem-scale fate and bioaccumulation models to predict fish mercury response times to changes in atmospheric deposition.

Management strategies for controlling anthropogenic mercury emissions require understanding how ecosystems will respond to changes in atmospheric mercury deposition. Process-based mathematical models are valuable tools for informing such decisions, because measurement data often are sparse and cannot be extrapolated to investigate the environmental impacts of different policy options. Here, we bring together previously developed and evaluated modeling frameworks for watersheds, water bodies, and food web bioaccumulation of mercury. We use these models to investigate the timescales required for mercury levels in predatory fish to change in response to altered mercury inputs. We model declines in water, sediment, and fish mercury concentrations across five ecosystems spanning a range of physical and biological conditions, including a farm pond, a seepage lake, a stratified lake, a drainage lake, and a coastal plain river. Results illustrate that temporal lags are longest for watershed-dominated systems (like the coastal plain river) and shortest for shallow water bodies (like the seepage lake) that receive most of their mercury from deposition directly to the water surface. All ecosystems showed responses in two phases: A relatively rapid initial decline in mercury concentrations (20-60% of steady-state values) over one to three decades, followed by a slower descent lasting for decades to centuries. Response times are variable across ecosystem types and are highly affected by sediment burial rates and active layer depths in systems not dominated by watershed inputs. Additional research concerning watershed processes driving mercury dynamics and empirical data regarding sediment dynamics in freshwater bodies are critical for improving the predictive capability of process-based mercury models used to inform regulatory decisions.