Applications of contaminant fate and bioaccumulation models in assessing ecological risks of chemicals: A case study for gasoline hydrocarbons

MacLeod, M.; McKone, T.E.; Foster, K.L.; Maddalena, R.L.; Parkerton, T.F.; Mackay, D.
2004 | Environ. Sci. Technol. | 38 (23) (6225-6233)

Mass balance models of chemical fate and transport can be applied in ecological risk assessments for quantitative estimation of concentrations in air, water, soil, and sediment. These concentrations can, in turn, be used to estimate organism exposures and ultimately internal tissue concentrations that can be compared to mode-of-action-based critical body residues that induce toxic effects. From this comparison, risks to the exposed organism can be evaluated. To demonstrate the use of fate models in ecological risk assessment, we combine the EQuilibrium Criterion (EQC) environmental fate model with a simple screening level biouptake model for three representative organisms: a bird, a mammal, and a fish. This effort yields estimates of internal body concentrations that can be compared with levels known to elicit toxic effects. As an illustration, we present an analysis of 24 hydrocarbon components of gasoline that differ in properties but are assumed to elicit toxicity by a common narcotic mode of action, Results demonstrate that differences in chemical properties and mode of entry into the environment lead to profound differences in the efficiency of transport from emission to target biota. We discuss the implications of these results and draw attention to the insights gained about regional fate and ecological risks associated with gasoline. This approach is suitable for assessing single chemicals or mixtures that have similar modes of action. We conclude that the model-based methodologies presented are widely applicable for screening level ecological risk assessments that support effective chemicals management.

Tracking multiple pathways ofhuman exposure to persistent multimedia pollutants: Regional, continental, and global-scale models

McKone, T.E.; MacLeod, M.

Widespread observations of organic pollutant compounds in vegetation, soil, animals, and human tissue have motivated research on more accurate characterizations of chemical transport over regional, continental, and global scales. Efforts to assess human and ecosystem exposure to contaminants from multiple environmental media have been evolving over the last several decades. In this review, we summarize the development and evolution of the multimedia mass-balance approach to pollutant fate and exposure evaluation and illustrate some of the calculations used in multimedia assessments. The concepts that form the foundation of Mackay-type mass-balance compartment models are described, and the ongoing efforts to use multimedia models to quantify human exposures are discussed. A series of case studies of varying complexity are used to illustrate capabilities and limitations of selected multimedia approaches. We look to the future and consider current challenges and opportunities in the field of multimedia contaminant fate and exposure modeling.

On the influence of forests on the overall fate of semi-volatile organic contaminants

2003 | Stoch Environ Res Risk Assess | 17 (4) (256-259)

Evaluating and expressing the propagation of uncertainty in chemical fate and bioaccumulation models

MacLeod, M.; Fraser, A.J.; Mackay, D.
2002 | Environ. Toxicol. Chem. | 21 (4) (700-709)

First-order analytical sensitivity and uncertainty analysis for environmental chemical fate models is described and applied to a regional contaminant fate model and a food web bioaccumulation model. By assuming linear relationships between inputs and outputs, independence, and log-normal distributions of input variables, a relationship between uncertainty in input parameters and uncertainty in output parameters can be derived, yielding results that are consistent with a Monte Carlo analysis with similar input assumptions. A graphical technique is devised for interpreting and communicating uncertainty propagation as a function of variance in input parameters and model sensitivity. The suggested approach is less calculationally intensive than Monte Carlo analysis and is appropriate for preliminary assessment of uncertainty when models are applied to generic environments or to large geographic areas or when detailed parameterization of input uncertainties is unwarranted or impossible. This approach is particularly useful as a starting point for identification of sensitive model inputs at the early stages of applying a generic contaminant fate model to a specific environmental scenario, as a tool to support refinements of the model and the uncertainty analysis for site-specific scenarios, or for examining defined end points. The analysis identifies those input parameters that contribute significantly to uncertainty in outputs, enabling attention to be focused on defining median values and more appropriate distributions to describe these variables.

Applications of fugacity modeling and intake fraction to persistent pollutants

Bennett, D.H.; Maddalena, R.L.; MacLeod, M.
2002 | Epidemiology | 13 (4)

A dynamic mass budget for toxaphene in North America

MacLeod, M.; Woodfine, D.; Brimacombe, J.; Toose, L.; Mackay, D.
2002 | Environ. Toxicol. Chem. | 21 (8) (1628-1637)

A continental-scale dynamic mass budget for toxaphene in North America is presented based on available information on physicochemical properties, usage patterns, and reported environmental concentrations and using the Berkeley-Trent North American mass balance contaminant fate model (BETR North America). The model describes contaminant fate in 24 ecological regions of North America, including advective transport between regions in the atmosphere. freshwater, and near-shore coastal water. The dynamic mass budget accounts for environmental partitioning, transport. and degradation tit the estimated 534 million kg of toxaphene that were used in North America as an insecticide and piscicide between 1945 and 2000, Satisfactory agreement exists between model results and current and historically reported concentrations of toxaphene in air. water, soil, and sediments throughout North America. An estimated 15 million kg of toxaphene are believed to remain in active circulation in the North American environment in the year 2000, with the majority in soils in the southern United States and Mexico, where historic usage was highest. Approximately 70% of total toxaphene deposition from the atmosphere to the Great Lakes is attributed to sources outside he Great Lakes Basin, and an estimated total of 3.9 million kg of toxaphene have been transported to this region from other parts of the continent. The toxaphene mass budget presented here is believed to be the first reported continential-scale multimedia mass budget for any contaminant.

A regionally segmented national scale multimedia contaminant fate model for Canada with GIS data input and display

Woodfine, D.; MacLeod, M.; Mackay, D.
2002 | Environ. Pollut. | 119 (3) (341-355)

Regional scale mass balance models are valuable tools for describing the fate of chemicals in areas with defined and fairly homogeneous environmental characteristics and chemical use patterns. These models often show that contaminant inflows from outside the region of interest are significant compared with local emissions. This is most likely for persistent chemicals and those that are efficiently transported in air or water. As a result regional levels of environmental contamination are controlled by external factors and meaningful evaluation requires assessment of contaminant fate in neighboring regions. A linked set of regional models thus has the potential to describe quantitatively the impact of chemical emissions over a wider geographic scale with significant spatial differences in environmental characteristics and chemical use patterns. We describe here a national scale contaminant fate model for Canada based on the existing 24-region ChemCAN model. The ecological regions, which were previously treated individually, are linked with flows of air and water deduced from GIS analysis to provide a comprehensive description of contaminant fate over the entire country, including long-range transport between regions. The model is applied to describe the national-scale fate of three chemicals in Canada, benzene, trichloroethene, and diethylhexyl phthalate, exploiting GIS analysis for interpretation and presentation of model results. Agreement between predicted multimedia environmental concentrations and measured values is satisfactory for all three chemicals. In total this work represents an initial attempt to address the different processes of both linking a regional model and using GIS as a tool for data analysis and management. (C) 2002 Elsevier Science Ltd. All rights reserved.

Environmental Pathways: Tracking Contaminants from Source to Dose.

MacLeod, M.; Cousins, I.T.; Cahill, T.; Webster, E.; Woodfine, D.; Seth, R.; Milford, L.; Fraser, A.; Gouin, T.; Warren, C.; Ethier, A.; Hickie, B. & Bentzen, E.

SETAC North America in Salt Lake City, Utah, US. | March 22, 2023

Evaluation and comparison of multimedia mass balance models of chemical fate: application of EUSES and ChemCAN to 68 chemicals in Japan

Kawamoto, K.; MacLeod, M.; Mackay, D.
2001 | Chemosphere | 44 (4) (599-612)

The European Union System for Evaluation of Substances (EUSES) and the ChemCAN chemical fate model are applied to describe the fate of 68 chemicals on two spatial scales in Japan. Emission information on the chemicals has been obtained from Japan's Pollutant Release and Transfer Registry and available monitoring data gathered from government reports. Environmental concentrations calculated by the two models for the four primary environmental media of air, water, soil and sediment agree within a factor of 3 for over 70% of the data, and within a factor of 10 for over 87% of the data. Reasons for certain large discrepancies are discussed. Concentrations calculated by the models are generally consistent with the lower range of concentrations that are observed in the environment. Agreement between modeled and observed concentrations is considerably improved by including an estimate of the advective input of chemicals in air from outside Japan. The agreement between the FUSES and ChemCAN models suggests that results of individual chemical assessments are not likely to be significantly affected by the choice of chemical fate model. Primary sources of discrepancy between modeled and observed concentrations are believed to be uncertainties in emission rates, degradation half-lives, and the lack of data on advective inflow of contaminants in air. (C) 2001 Elsevier Science Ltd. All rights reserved.

Recent Developments in Environmental Modelling at Trent University, Canada.

Cousins, I.T.; MacLeod, M.; Webster, E. & Mackay, D.
2001 | Kluwer Academic Publishers, The Netherlands | Modelling of Environmental Chemical Exposure and R (105-116) | ISBN: 9780792367758.

On the validity of classifying chemicals for persistence, bioaccumulation, toxicity, and potential for long-range transport

Mackay, D.; McCarty, L.S.; MacLeod, M.
2001 | Environ. Toxicol. Chem. | 20 (7) (1491-1498)

It is argued that chemical substances can be meaningfully ranked or classified according to their persistence (P), bioaccumulation (B), toxicity (T), and potential for long-range transport (LRT) only if these attributes can be shown to be intensive, as distinct from extensive, properties of the substance, i.e., they are independent of quantity of substance. It ii shown that P, B, and LRT can be considered intensive or quasi-intensive properties, but toxicity is more problematic. To obtain an intensive metric of toxicity requires selection of one of several possible extensive quantities that define exposure or dose. Ranking of a group of chemicals by toxicity is shown to be very dependent on which quantity is selected. It is suggested that toxicity metrics, such as lethal concentration to 50% of the population (LC50), lethal dose to 50% of the population (LD50), and threshold limit value (TLV) suffer the severe disadvantage of bring dependent on the efficiency of delivery of the substance to the site(s) of toxic action in the organism. The use of measured or calculated internal dose is a preferable measure of toxicity since it reduces ambiguities inherent in the other metrics. Also, the primary concern is not the quasi-intensive property of toxicity, rather. it is the risk of toxic effects, an extensive quantity. To adequately assess the risk of toxic effects, both the toxic hazard and the degree of exposure must be characterized. Since exposure cannot be estimated without knowledge of the emission rate of chemicals to the environment. a compelling case can be made that screening to identify priority P, B, T. and LRT substances should be expanded to include quantity released to the environment as an additional factor.

BETR North America: A regionally segmented multimedia contaminant fate model for North America

MacLeod, M.; Woodfine, D.G.; Mackay, D.; McKone, T.; Bennett, D.; Maddalena, R.
2001 | Environ Sci Pollut Res Int | 8 (3) (156-163)

We present the Berkeley-Trent North American contaminant fate model (BETR North America), a regionally segmented multimedia contaminant fate model based on the fugacity concept. The model is built on a framework that links contaminant fare models of individual regions, and is generally applicable to large, spatially heterogeneous areas. The North American environment is modeled as 24 ecological regions, within each region contaminant fate is described using a 7 compartment multimedia fugacity model including a vertically segmented atmosphere, freshwater, freshwater sediment, soil, coastal water and vegetation compartments. Inter-regional transport of contaminants in the atmosphere, freshwater and coastal water is described using a database of hydrological and meteorological data compiled with Geographical Information Systems (GIS) techniques. Steady-state and dynamic solutions to the 168 mass balance equations that make up the linked model for North America are discussed, and an illustrative case study of toxaphene transport from the southern United States to the Great Lakes Basin is presented. Regionally segmented models such as BETR North America can provide a critical link between evaluative models of long-range transport potential and contaminant concentrations observed in remote regions. The continent-scale mass balance calculated by the model provides a sound basis for evaluating long-range transport potential of organic pollutants, and formulation of continent-scale management and regulatory strategies for chemicals.

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Arrheniuslaboratoriet, Svante Arrhenius väg 16, Stockholm (Unit for Toxicological Chemistry)

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Stockholm University
106 91 Stockholm

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