The Canadian

Centre for Environmental Modelling and Chemistry

Recent Publications

2012, 2011, 2010, 2009
2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000

2012

Russell, M.H., Hoogeweg, G., Webster E.M., Ellis, D.A., Waterland, R.L. 2012. TFA from HFO-1234yf: Accumulation and aquatic risk in terminal water bodies. Environ. Toxicol. Chem. Accepted May 13, 2012.

Webster, E.M., Ellis, D.A. 2012. Understanding the Atmospheric Measurement and Behavior of Perfluorooctanoic Acid. Environ. Toxicol. Chem. Accepted May 7, 2012.

Webster, E.M., Ellis, D.A. 2012. Estimating chemical biotransformation rates from food web concentrations. Chemosphere. 87(4): 404-412. DOI: 10.1016/j.chemosphere.2011.12.036

2011

Webster, E.M.; Ellis, D.A. Equilibrium modeling: a pathway to understanding observed perfluorocarboxylic and perfluorosulfonic acid behavior. Environ. Toxicol. Chem. 30(10):2229-2236. DOI: 10.1002/etc.637

Webster, E.M.; Ellis, D.A. Modeling the Potential Accumulation of Trifluoroacetic Acid Produced by the Degradation of 2,3,3,3-Tetrafluoropropene. Report to DuPont Haskell Global Centers for Health and Environmental Sciences. January 12, 2011.

2010

Ellis, D.A.; Webster, E. Modelling the Environmental Fate of Ionizing Surfactants: Final report to Procter & Gamble. June 30, 2010.

Mackay D. 2010. Toxic organic chemicals: How engineering can help. J Policy Engagement. 2(5):5-8

Foster K.L., Wang, S.W., Mackay, D., Mallory, M.L., Blais, J.M. 2010. A preliminary assessment of avian stomach oils: a vector of contaminants to chicks and potential for diet analysis and biomonitoring. Environ. Sci. Technol. 44: 6869-6874.

Trapp, S., Franco, A., Mackay, D. 2010. Activity-based Concept for Transport and Partitioning of Ionizing Organics. Environ. Sci. Technol 44 (16): 6123–6129.

Arnot JA, Mackay D, Sutcliffe R, Lo B. 2010. Estimating farfield organic chemical exposures, intake rates and intake fractions to human age classes. Environmental Modelling and Software 25(10):1166-1175.

Webster, E., Ellis, D.A. Potential Role of Sea Spray Generation in the Atmospheric Transport of Perfluorocarboxylic Acids. Environ. Toxicol. Chem. 2010. 29(8): 1703–1708. DOI 10.1002/etc.228

Woodcroft, M.W., Ellis, D.A., Rafferty, S.P., Burns, D.C., March, R.E., Stock, N.L., Trumpour, K.S., Yee, J., Munro, K. Experimental Characterization of the Mechanism of Perfluorocarboxylic Acids’ Liver Protein Bioaccumulation: The Key Role of the Neutral Species Environ. Toxicol. Chem. 2010. 29(8): 1669–1677. DOI 10.1002/etc.199

Webster, E., Ellis, D.A., Reid, L.K. Modeling the Environmental Fate of Perfluorooctanoic Acid and Perfluorooctanoate: An Investigation of the Role of Individual Species Partitioning. Environ. Toxicol. Chem. 2010. 29(7): 1466–1475. DOI: 10.1002/etc.181

Arnot JA, Arnot MI, Mackay D, Couillard Y, MacDonald D, Bonnell M, Doyle P. 2010. Molecular size cut-off criteria for assessing bioaccumulation potential: fact or fiction? Integr Environ Assess Manag. 6(2): 210-224.

Mackay D, Thibodeaux L (Eds.) 2010. Handbook on Environmental Mass Transport of Chemicals. Taylor and Francis / CRC Press.

Arnot JA, Mackay D, Parkerton TF, Zaleski R, Warren CS. 2010. Multimedia modeling of human exposure to chemical substances: The role of food web biomagnification and biotransformation. Environ. Toxicol. Chem. 29(1): 45-55.

Arnot, J.A., Mackay, D. Fugacity and Bioaccumulation. 2010. Vignette in Chapter 3 of Fundamentals of Ecotoxicology, Third Edition, Newman, M.C., Ed. pp 101-106.

2009

Klecka, G.M., Muir, D.C.G., Dohmen, P., Eisenreich, S.J., Gobas, F.A.P.C., Jones, K.C., Mackay, D., Tarazona, J.V., van Wijk, D. Introduction to Special Series: Science-Based Guidance and Framework for the Evaluation and Identification of PBTs and POPs. Integr Environ Assess Manag. 5(4): 535-538.

Mackay, D., Arnot, J.A., Webster, E., Reid, L. 2009. The Evolution and Future of Environmental Fugacity Models. Chapter in Ecotoxicology Modeling. Devillers, J., Ed. Springer pp 355-375.

Warren, C.S., Mackay, D., Webster, E., Arnot, J.A. 2009. A Cautionary Note on Implications of the Well-Mixed Compartment Assumption as Applied to Mass Balance Models of Chemical Fate in Flowing Systems. Environ. Toxicol. Chem. 28 (9): 1858-1865.

Burns, D.C., Ellis, D.A., Webster, E., McMurdo, C.J. Response to Comment on “Experimental pKa Determination for Perfluorooctanoic Acid (PFOA) and the Potential Impact of pKa Concentration Dependence on Laboratory-Measured Partitioning Phenomena and Environmental Modeling” Environ. Sci. Technol. 2009. 43 (13), 5152–5154.

Mackay D, Arnot JA, Petkova EP, Wallace KB, Call DJ, Brooke LT, Veith GD. 2009. The physicochemical basis of QSARs for baseline toxicity. SAR QSAR Env Res 20 (3-4): 393-414.

Arnot, J.A.; Meylan, W.; Tunkel, J.; Howard, P.H.; Mackay, D.; Bonnell, M.; Boethling, B.S. 2009. A Quantitative Structure-Activity Relationship for Predicting Metabolic Biotransformation Rates for Organic Chemicals in Fish. Environ. Toxicol. Chem. 28: 1168-1177.

Ellis, D.A., Webster, E. 2009. Response to Comment on “Aerosol Enrichment of the Surfactant PFO and Mediation of the Water – Air Transport of Gaseous PFOA” Environ. Sci. Technol. 43 (4), 1234-1235.

Powell, A., Mackay, D., Webster, E., Arnot, J.A. 2009. Modeling bioaccumulation using characteristic times. Environ. Toxicol. Chem. 28 (2):272-278.

2008

Mackay, D., Reid, L.K. 2008. Local and distant residence times of contaminants in multi-compartment models. Part I: A review of the theoretical basis. Environmental Pollution 156: 1196-1203.

Reid, L.K., Mackay, D. 2008. Local and distant residence times of contaminants in multi-compartment models. Part II: Application to assessing environmental mobility and long-range atmospheric transport. Environmental Pollution 156: 1182-1189.

Burns, D.C., Ellis, D.A., Li, H., McMurdo, C.J., Webster, E. 2008. Experimental pKa Determination for Perfluorooctanoic Acid (PFOA) and the Potential Impact of pKa Concentration Dependence on Laboratory-Measured Partitioning Phenomena and Environmental Modeling. Environ. Sci. Technol. 42 (24), 9283-9288.

McMurdo, C.J.; Ellis, D.A.; Webster, E.; Butler, J.; Christensen, R.D.; Reid, L.K. 2008. Aeorosol Enrichment of the Surfactant PFO and Mediatation of the Water - Air Transport of Gaseous PFOA. Environ. Sci. Technol. 42 (11), 3969–3974.

Arnot, J.A.; Mackay, D.; Parkerton, T.F.; Bonnell, M. 2008. A database of fish biotransformation rates for organic chemicals. Environ. Toxicol. Chem. 27(11): 2263-2270.

Hughes, L., Webster, E., Mackay, D. 2008. A Model of the Fate of Chemicals in Sludge-Amended Soils. Journal of Soil and Sediment Contamination 17: 564-585.

Wallington, T.; Mabury, S.; Hurley, M.; Sulbaek Andersen, M.; Nielsen, O.; Ellis, D.; Martin, J. 2008. Comment on “Atmospheric Chemistry of Linear Perfluorinated Aldehydes: Dissociation Kinetics of CnF2n+1CO Radicals.” Journal of Physical Chemistry A. 112: 576-577.

Arnot, J.A., Mackay, D. 2008. Policies for Chemical Hazard and Risk Priority Setting: Can Persistence, Bioaccumulation, Toxicity, and Quantity Information Be Combined? Environ. Sci. Technol. 42(13): 4648-4654.

Ethier, A., Mackay, D., Toose-Reid, L., Lean, D., O’Discoll, N., Scheuhammer, A. 2008. The Development and Application of a Mass Balance Model for Total Mercury in a Remote Lake using Multi-species Multiplier Method. Applied Geochemistry. 23: 467-481.

Mackay, D., Milford, L. 2008. “Exposure Assessment and Modelling in the Aquatic Environment.” Chapter 14 in Toxicology of Fishes. Di Guilio, R., Hinton, D., Eds. pp 645-658.

Seth, R., Webster, E., Mackay, D. 2008. Continued Development of a Mass Balance Model of Chemical Fate in a Sewage Treatment Plant. Water Research. 42: 595-604.

Arnot, J.A., Mackay, D., Bonnell, M. 2008. Estimating metabolic biotransformation rates in fish from laboratory data. Environ Toxicol Chem 27: 341-351. (Download Modified Table S-2)

2007

Burns, D.C., Ellis, D.A., March, R.E. A predictive tool for assessing (13)C NMR chemical shifts of flavonoids. Magnetic Resonance in Chemistry 2007, 45(10), 835-845.

Li, H.; Ellis, D.; Mackay, D. Measurement of Low Air-Water Partition Coefficients of Organic Acids by Evaporation from a Water Surface J. Chem. Eng. Data, 2007; 52 (5), 1580 -1584.

Furdui, V.I; Stock, N.L.; Ellis, D.A.; Butt, C.M.; Whittle, D.M.; Crozier, P.W.; Reiner, E.J.; Muir, D.C.G.; Mabury, S.A. Spatial Distribution of Perfluoroalkyl Contaminants in Lake Trout from the Great Lakes. Environmental Science & Technology, 2007, 41(5), 1554 – 1559.

Burns, D.C.; Ellis D.A.; Li, H.; Lewars, E.G.; March, R.E. A combined nuclear magnetic resonance and computational study of monohydroxyflavones applied to product ion mass spectra. Rapid Communications in Mass Spectrometry 2007, 21 (3), 437-454.

Harvey, C., Mackay, D., Webster, E. 2007. Can the unit world model concept be applied to hazard assessment of both organic chemicals and metal ions? Environ. Toxicol. Chem. 26 (10): 2129-2142.

Blais, J.M., Macdonald, R.W., Mackay, D., Webster, E., Harvey, C., Smol, J.P. 2007. Biologically Mediated Transport of Contaminants to Aquatic Systems Environ. Sci. Technol. 41 (4): 1075 - 1084

Peters, A., Adams, W.J., Diamond, M.L., Davison, W., Di Toro, D.M., Doyle, P.J., Mackay, D., Nriagu, J., Ptacek, C., Skeaff, J.M., Tipping, E., Waeterschoot, H. 2007. Integrated Approach for Hazard Assessment of Metals and Inorganic Metal Substances: The Unit World Model Approach. Chapter 3 In Assessing the Hazard of Metals and Inorganic Metal Substances in Aquatic and Terrestrial Systems. Adams, W.J. and Chapman, P.M. (Eds.) SETAC Press, Pensacola FL., 145 pp.

Patwa, Z., Christensen, R., Lasenby, D.C., Webster, E., Mackay, D. 2007. An exploration of the role of mysids in benthic-pelagic coupling and biomagnification using a dynamic bioaccumulation model. Environ. Toxicol. Chem. 26 (6): 186-194.

Warren, C., Mackay, D., Whelan, M., Fox, K. 2007. Mass Balance Modelling of Contaminants in River Basins: Application of the Flexible Matrix Approach. Chemosphere 68: 1232-1244.

Thibodeaux, L., Mackay, D. 2007. The Importance of Chemical Mass-Transport Coefficients in Environmental and Geo-chemical Models. SETAC Globe 8(4): 29-31.

Mackay, D., Webster, E. 2007. “Simple Fugacity Models of Off-Site Exposure to Agrochemicals” Chapter 2 In Rational Environmental Management of Agrochemicals: Risk Assessment, Monitoring, and Remedial Action. I.R. Kennedy, K.R. Solomon, S.J. Gee, A.N. Crossan, S. Wang, F. Sanchez-Bayo (Eds.) ACS Symposium Series 966. pp 14-36.

2006

Martin, J.W.; Ellis, D.A. ; Mabury, S.A.; Hurley, M.D.; Wallington, T. J. Atmospheric chemistry of perfluoroalkanesulfonamides: Kinetic and product studies of the OH radical and Cl atom initiated oxidation of N-ethyl perfluorobutanesulfonamide Environmental Science & Technology, 2006, 40 (3): 864-872.

Hurley, M.D.; Ball, J.C.; Wallington, T. J.; Sulbaek Andersen, M.P.; Nielsen, O.J.; Ellis, D.A.; Martin, J.W.; Mabury, S.A. Atmospheric Chemistry of n-CxF2x+1CHO (x = 1, 2, 3, 4): Fate of n-CxF2x+1C(O) Radicals. Journal of Physical Chemistry A, 2006, 110(45), 12443-12447.

Sulbaek Andersen, M.P.; Toft, A.; Nielsen, O.J.; Hurley, M.D.; Wallington, T.J.; Chishima, H.; Tonokura, K.; Mabury, S.A.; Martin, J.W.; Ellis, D.A. Atmospheric Chemistry of Perfluorinated Aldehyde Hydrates (n-CxF2x+1CH(OH)2 , x=1,3,4): Kinetics and Mechanism of Cl Atoms and OH Radicals Initiated Oxidation. Journal of Physical Chemistry A 2006, 110 (32), 9854-9860.

Wallington, T.J.; Hurley, M.D.; Xia, J.; Wuebbles, D.J.; Sillman, S.; Ito, A.; Penner, J.E.; Ellis, D.A.; Martin, J.; Mabury, S.A.; Nielsen, O.J.; Sulbaek Andersen, M.P., Formation of C7F15COOH (PFOA) and other perfluorocarboxylic acids during the atmospheric oxidation of 8:2 fluorotelomer alcohol. Environmental Science & Technology, 2006, 40, 924-930.

Martin, J.W.; Ellis, D. A.; Mabury, S.A.; Hurley, M.D.; Wallington, T.J., Atmospheric Chemistry of Perfluoroalkylsulfonamides: Kinetic and Product Studies of the OH Radical and Cl Atom Initiated Oxidation of N-Ethyl Perfluorobutylsulfonamide (C4F9SO2N(H)CH2CH3). Environmental Science & Technology 2006, 40 (3), 864-872.

Mackay, D., Foster, K.L., Patwa, Z., Webster, E. 2006. Chemical Partitioning to Foliage: The Contribution and Legacy of Davide Calamari. ESPR - Environ. Sci. Pollut. Res. 13 (1): 2-8. Available here Courtesy of ESPR – Environ Sci & Pollut Res , ecomed publishers. ScientificJournals.com

Mackay, D., Webster, E. 2006. Environmental Persistence of Chemicals. ESPR - Environ. Sci. Pollut. Res. 13 (1):43-49. Available here Courtesy of ESPR – Environ Sci & Pollut Res , ecomed publishers. ScientificJournals.com

Mackay, D., Webster, E. Gouin, T. Partitioning, Persistence and Long-Range Transport. 2006. Chapter 7 In “Chemicals in the Environment: Assessing and Managing Risk” Issues 22. R.E. Hester and R.M. Harrison (Eds.) Royal Society of Chemistry, Cambridge, UK.

Arnot, J.A., Mackay, D., Webster, E., Southwood, J. M. 2006. A screening level risk assessment model for chemical fate and effects in the environment. Environ. Sci. Technol. 40 (7): 2316 - 2323.

Foster, K.L., Sharpe, S., Webster, E., Mackay, D., Maddalena, R. 2006. The Role of Multimedia Mass Balance Models for Assessing the Effects of Volatile Organic Compound Emissions on Urban Air Quality Atmos. Environ.40 (16): 2986-2994.

Mackay, D., Shiu, W.Y., Ma, K.C., Lee, S.C. 2006. Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, Second Edition. CRC Press. Vol I- IV.

Gouin., T., Thomas, G.O., Chaemfa, C., Harner, T., Mackay, D., Jones, K.C. 2006. Concentrations of decabromodiphenyl ether in air from Southern Ontario: Implications for particle-bound transport. Chemosphere. 64: 256-261.

Mackay, D., Arnot, J. 2006. The Toxicity of Organic Chemicals: Does a Fugacity Perspective Help? SETAC Globe. 7 (3): 23-24.

Warren, C., Mackay, D., MacLeod, M. Scheringer, M. 2006. Mass balance modelling as an evolutionary process. SETAC Globe. 7 (3): 41-42.

Gobas, F.A.P.C., Moore, M.M., Hermens, J.L.M., Arnot, J.A. 2006. Bioaccumulation Reality Check. SETAC Globe. 7 (5): 40-41.

Mackay, D., Mackay, N. 2006. Mathematical Models of Chemical Transport and Fate. Chapter 21 In Ecological Risk Assessment. Suter, G.W. (Ed.) CRC Press. Boca Raton. pp.217-241.

2005

Ellis, D. A.; Stock, N. L.; Martin, J. W.; Mabury, S. A. Environmental Review of Perfluorooctanoic Acid (PFOA) and its Salts, Environment Canada, Gatineau, Quebec, Canada. 68 pp. 2005.

Hurley, M.D.; Misner, J.A.; Ball, J.C.; Wallington, T.J.; Ellis, D.A.; Martin, J.W.; Mabury, S.A., Atmospheric Chemistry of CF3CH2CH2OH: Kinetics, Mechanisms and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOX. Journal of Physical Chemistry A 2005, 109 (43), 9816-9826.

Sulbaek Andersen, M.P.; Nielsen, O. J.; Hurley, M.D.; Ball, J.C.; Wallington, T.J.; Ellis, D.A.; Martin, J.W.; Mabury, S.A., Atmospheric chemistry of 4: 2 fluorotelomer alcohol (n-C4F9CH2CH2OH): Products and mechanism of Cl atom initiated oxidation in the presence of NOx. Journal of Physical Chemistry A 2005, 109, 1849-1856.

Warren, C.S. Mackay, D. 2005. The Role of Mass Balance Models in Offshore Environmental Effects Monitoring. In Offshore Oil and Gas Environmental Effects Monitoring: Approaches and Technologies. Armstrong, S.L., Cranford, P.J., Lee, K. (Eds) Battelle Press, Columbus, OH. pp 131-144.

Gouin, T., Harner, T., Daly, G.L., Wania, F., Mackay, D., Jones, K.C. 2005. Variability of concentrations of polybrominated diphenyl ethers and polychlorinated biphenyls in air: implications for monitoring, modeling and control. Atmos. Environ. 39: 151-166.

Gouin, T., Bocking, S., Mackay, D. 2005. Policy by analogy: Precautionary principle, science and polybrominated diphenyl ethers. International Journal of Global Environmental Issues. 5: 54-67.

Fenner, K., Scheringer, M., MacLeod, M, Matthies, M., McKone, T., Stroebe, M., Beyer, A., Bonnell, M., Le Gall, A.C., Klassmeier, J., Mackay, D., van de Meent, D., Pennington, D., Scharenberg, B., Suzuki, N., Wania, F. 2005. Comparing Estimates of Persistence and Long-Range transport Potential among Multimedia Models. Environ. Sci. Technol. 39(7): 1932 - 1942.

Fraser, A.J., Cahill, T.M., Lasenby, D.C., Mackay, D., Milford, L. 2005. The Role of Cannibalism and Contaminant Source on Bioaccumulation in Aquatic Food Webs. Environ. Toxicol. Chem. 24: 909-915.

Foster, K.L., Mackay, D., Parkerton, T.F., Webster, E., Milford, L. 2005. Five-Stage Environmental Exposure Assessment Strategy for Mixtures: Gasoline as a Case Study. Environ. Sci. Technol. 39(8): 2711-2718.

MacLeod, M., McKone, T.E., Mackay, D. 2005. Mass Balance for Mercury in the San Francisco Bay Area. Environ. Sci. Technol. 39 (17): 6721 -6729.

Warren, C.S., Mackay, D., Whelan, M., Fox, K. 2005. Mass Balance Modelling of Contaminants in River Basins: A Flexible Matrix Approach. Chemosphere. 61: 1458-1467.

Gouin, T., Harner, T., Blanchard, P., Mackay, D. 2005. Passive and active air samplers as complementary methods for investigating persistent organic pollutants in the Great Lakes Basin. Environ. Sci. Technol. 39(23): 9115-9122.

2004

Ellis, DA.; Mabury, SA.; Martin, JW.; Stock, NL. Environmental Review of Other (non-C8) Perfluorocarboxylic Acids (PFCAs). Environment Canada, Gatineau, Quebec, Canada. 68 pp. 2004.

Stock, N.L.; Lau, F.K.; Ellis, D.A.; Martin, J.W.; Muir, D.C.G.; Mabury, S.A., Polyfluorinated telomer alcohols and sulfonamides in the North American troposphere. Environmental Science & Technology 2004, 38, 991-996.

Stock, N.L.; Ellis, D.A.; Deleebeeck, L.; Muir, D.C.G.; Mabury, S.A., Vapor pressures of the fluorinated telomer alcohols - Limitations of estimation methods. Environmental Science & Technology 2004, 38, 1693-1699.

Hurley, M.D.; Wallington, T.J.; Sulbaek Andersen, M.P.; Ellis, D.A.; Martin, J.W.; Mabury, S.A., Atmospheric chemistry of fluorinated alcohols: Reaction with Cl atoms and OH radicals and atmospheric lifetimes. Journal of Physical Chemistry A 2004, 108, 1973-1979.

Hurley, M.D.; Ball, J.C.; Wallington, T.J.; Sulbaek Andersen, M.P.; Ellis, D.A.; Martin, J.W.; Mabury, S.A., Atmospheric chemistry of 4: 2 fluorotelomer alcohol (CF3(CF2)(3)CH2CH2OH): Products and mechanism of Cl atom initiated oxidation. Journal of Physical Chemistry A 2004, 108, 5635-5642.

Hurley, M.D.; Sulbaek Andersen, M.P.; Wallington, T.J.; Ellis, D.A.; Martin, J.W.; Mabury, S.A., Atmospheric chemistry of perfluorinated carboxylic acids: Reaction with OH radicals and atmospheric lifetimes. Journal of Physical Chemistry A 2004, 108, 615-620.

Ellis, D.A.; Martin, J.W.; De Silva, A.O.; Mabury, S.A.; Hurley, M.D.; Sulbaek Andersen, M.P.; Wallington, T.J., Degradation of fluorotelomer alcohols: A likely atmospheric source of perfluorinated carboxylic acids. Environmental Science & Technology 2004, 38, 3316-3321.

Ellis, D.A.; Denkenberger, K.A.; Burrow, T.E.; Mabury, S.A., The use of F-19 NMR to interpret the structural properties of perfluorocarboxylate acids: A possible correlation with their environmental disposition. Journal of Physical Chemistry A 2004, 108, 10099-10106.

Sulbaek Andersen, M.P.; Stenby, C.; Nielsen, O.J.; Hurley, M.D.; Ball, J.C.; Wallington, T.J.; Martin, J.W.; Ellis, D.A.; Mabury, S.A., Atmospheric chemistry of n-CxF2x+1CHo (x=1,3,4): Mechanism of the CxF2x+1C(O)O-2+HO2 reaction. Journal of Physical Chemistry A 2004, 108, 6325-6330.

Sulbaek Andersen, M.P.; Nielsen, O.J.; Hurley, M.D.; Ball, J.C.; Wallington, T.J.; Stevens, J.E.; Martin, J.W.; Ellis, D.A.; Mabury, S.A., Atmospheric chemistry of n-CxF2x+1CHO (x=1, 3, 4): Reaction with Cl atoms, OH radicals and IR spectra of CxF2x+1C(O)O2NO2. Journal of Physical Chemistry A 2004, 108, 5189-5196.

Jones, K.C., Sweetman, A., Mackay, D. 2004. Editorial. Environmental Pollution.128: 1-2.

Gouin, T., Mackay, D., Jones, K.C., Harner, T., Meijer, S.N. 2004. Evidence for the "grasshopper" effect and fractionation during long-range atmospheric transport of organic contaminants. Environmental Pollution. 128: 139-148.

Toose, L., Woodfine, D.G, MacLeod, M., Mackay, D., Gouin, J. 2004. BETR-World: A Geographically Explicit Model of Chemical Fate: Application to Transport of a-HCH to the Arctic. Environmental Pollution.128: 223-240.

MacLeod, M., Mackay, D. 2004. Modeling transport and deposition of contaminants to ecosystems of concern: a case study for the Laurentian Great Lakes. Environmental Pollution. 128: 241-250.

Warren, C. Mackay, D. 2004. A Screening Level Mass Balance Model of Sediment Remediation Options. Soil and Sediment Contamination: an International Journal. 13: 283-297.

Webster, E., Mackay, D., Di Guardo, A., Kane, D., Woodfine, D. 2004. Regional Differences in Chemical Fate Model Outcome. Chemosphere. 55: 1361-1376.

Gouin, T., Cousins, I., Mackay, D. 2004. Comparison of Two Methods for Obtaining Degradation Half-lives. Chemosphere. 56: 531-535.

Mackay, D., Toose, L. 2004. Quantifying the Fate of Mercury in the Great Lakes Basin: Towards an Ecosystem Approach. Environmental Research. 95: 298-304.

Mackay, D. "Fugacity." In Encyclopaedia of Global Environmental Change R.E. Munn (Ed) J Wiley & Sons, NY.

Toose, L.K., Mackay, D. Adaptation of fugacity models to treat speciating chemicals. Environ. Sci. Technol. 38: 4619-4626.

MacLeod, M., McKone, T.E., Foster, K.L., Maddalena, R.L., Parkerton, T.F., Mackay, D. 2004.Applications of Contaminant Fate and Bioaccumulation Models in Assessing Ecological Risks of Chemicals: A Case Study for Gasoline Hydrocarbons. Environ. Sci. Technol. 38: 6225-6233.

MacLeod, M., Bennett, D., Perem, M., Maddalena, R., McKone, T., Mackay. D. 2004. Dependence of Intake Fraction on Release Location in a Multimedia Framework: A Case Study of Four Contaminants in North America. Journal of Industrial Ecology. 8: 89-102.

Mackay, D. Finding fugacity feasible, fruitful, and fun. 2004. Environ. Toxicol. Chem. 23: 2282-2289.

Webster, E., Cowan-Ellsberry, C.E., McCarty, L. 2004. Putting science into PBT evaluations. Environ. Toxicol. Chem. 23: 2473-2482.

Goss, K.-U., Wania, F., McLachlan, M.S., Mackay, D., Schwarzenbach, R.P. 2004. Comment on “Reevaluation of air-water exchange fluxes of PCBs in Green Bay and Southern Lake Michigan”. Environ. Sci. Technol. 38: 1626-1628.

2003

Ellis, D.A.; Martin, J.W.; Muir, D.C.G.; Mabury, S.A., The use of F-19 NMR and mass spectrometry for the elucidation of novel fluorinated acids and atmospheric fluoroacid precursors evolved in the thermolysis of fluoropolymers. Analyst 2003, 128, 756-764.

Ellis, D.A.; Martin, J.W.; Mabury, S.A.; Hurley, M.D.; Sulbaek Andersen, M.P.; Wallington, T J., Atmospheric lifetime of fluorotelomer alcohols. Environmental Science & Technology 2003, 37, 3816-3820.

Ellis, D. A.; Mabury, S. A., Chemical ionization pathways of polyfluorinated chemicals - A connection to environmental atmospheric processes. Journal of the American Society for Mass Spectrometry 2003, 14, 1177-1191.

Sulbaek Andersen, M.P.; Hurley, M.D.; Wallington, T.J.; Ball, J.C.; Martin, J.W.; Ellis, D.A.; Mabury, S.A.; Nielsen, O.J., Atmospheric chemistry of C2F5CHO: reaction with Cl atoms and OH radicals, IR spectrum of C2F5C(O)O2NO2. Chemical Physics Letters 2003, 379, 28-36.

Sulbaek Andersen, M.P.; Hurley, M.D.; Wallington, T.J.; Ball, J.C.; Martin, J.W.; Ellis, D.A.; Mabury, S.A., Atmospheric chemistry of C2F5CHO: mechanism of the C2F5C(O)O-2+HO2 reaction. Chemical Physics Letters 2003, 381, 14-21.

Cahill, T., Cousins, I., Mackay D. 2003. Development and Application of a Generalized Physiologically Based Pharmacokinetic Model for Multiple Environmental Contaminants. Environ. Toxicol. Chem. 22: 26-34.

Mackay, D., Webster, E. 2003. A Perspective on Environmental Models and QSARs. SAR and QSAR in Environmental Research. SAR and QSAR in Environmental Research. 14: 7-16.

Cahill, T.M., Cousins, I., Mackay, D. 2003. General Fugacity-Based Model to Predict the Environmental Fate of Multiple Chemical Species. Environ. Toxicol. Chem. 22: 483-493.

Beyer, A., Wania, F., Gouin, T., Mackay, D., Matthies, M. 2003. Temperature Dependence of the Characteristic Travel Distance. Environ. Sci. Technol. 37: 766-771.

Gouin, T., Harner, T. 2003. Modelling the environmental fate of the polybrominated diphenyl ethers. Environment International. 29: 717-724.

Macdonald, R.W., Mackay, D., Hickie, B. 2003. How will global climate change affect risks from long-range transport of persistent organic pollutants? J. Human and Ecological Risk Assessment (HERA). 9: 643-660.

Mayer, P., Tolls, J., Hermens, J.L.M., Mackay, D. 2003. Equilibrium Sampling Devices. Environ. Sci. Technol. 37: 185A-191A.

Kapustka, L.A., Bradlee, C.A., Gorsuch, J.W., Scholz, N., Mackay, D., Cousins, I., Dueck, T., Zaleski, R., Staveley, J., Cape, J.N., Roshon, R., Wiench, K., Pfleeger, T. 2003. Challenges in Organic Vapor-phase Phytotoxicity Testing. SETAC Globe. 4: 33-35.

Cahill, T.M., Mackay, D. 2003. Complexity in Multimedia Mass Balance Models: When are simple models adequate and when are more complex models necessary? Environ. Toxicol. Chem. 22: 1404-1412.

Mackay, D., Hubbarde, J., Webster, E. 2003. The role of QSARs and fate models in chemical hazard and risk assessment. Proceedings of the QSAR 2002 Conference, Ottawa May 2002. Quant. Struct.-Act. Relat. - Comb. Sci. 22: 106-112.

Mackay, D. 2003. Environmental Modelling and Prediction, G. Peng, L. Lance, Y. Shao (eds). Book review for Environmental Conservation. 30: 211.

Mackay, D. 2003. Contaminants in Polar Ecosystems. Newsletter for the Canadian Antarctic Research Network. 16: 9.

Cahill, T.M., Mackay, D. 2003. A High-Resolution Model for Estimating the Environmental Fate of Multi-species Chemicals: Application to Malathion and Pentachlorophenol. Chemosphere. 53: 571-581.

Mackay, D., Webster, E., Woodfine, D., Cahill, T., Doyle, P., Couillard, Y., Gutzman, D. 2003. Towards Consistent Evaluation of the Persistence of Organic, Inorganic and Metallic Substances. Human and Ecological Risk Assessment (HERA). 9: 1445-1474.

Cousins, I.T., Gouin, T. 2003. Vegetation-air exchanges facilitates the long-range transport of some SVOCs. Stochastic Environmental Research and Risk Assessment (SERRA). 17: 241-243.

2002

Martin, J.W.; Muir, D.C.G.; Moody, C.A.; Ellis, D.A.; Kwan, W.C.; Solomon, K.R.; Mabury, S.A., Collection of airborne fluorinated organics and analysis by gas chromatography/chemical ionization mass spectrometry. Analytical Chemistry 2002, 74, 584-590.

Hanson, M.L.; Sibley, P.K.; Ellis, D.A.; Mabury, S.A.; Muir, D.C.G.; Solomon, K.R., Evaluation of monochloroacetic acid (MCA) degradation and toxicity to Lemna gibba, Myriophyllum spicatum, and Myriophyllum sibiricum in aquatic microcosms. Aquatic Toxicology 2002, 61, 251-273.

Hanson, M.L.; Sibley, P.K.; Ellis, D.A.; Fineberg, N.A.; Mabury, S.A.; Solomon, K.R.; Muir, D.C., Trichloroacetic acid fate and toxicity to the macrophytes Myriophyllum spicatum and Myriophyllum sibiricum under field conditions. Aquatic Toxicology 2002, 56, 241-255.

Ellis, D.A.; Moody, C.A.; Mabury, S.A. Trifluoroacetic Acid and Longer Chain Perfluoro Acids - Sources and Analysis. Chapter ? In The Handbook of Environmental Chemistry; Neilson, A. H., Ed.; Spinger: New York, 2002; Vol. 3, pp 103-121.

Ellis, D.A.; Cahill, T.M.; Mabury, S.A.; Cousins, I.T.; Mackay, D. Partitioning of Organofluorine Compounds in the Environment. In The Handbook of Environmental Chemistry; Neilson, A. H., Ed.; Springer: New York, 2002; Vol. 3, pp 63-85.

Fraser, A.J., Burkow I.C., Wolkers, H., Mackay, D. 2002. Modelling biomagnification and metabolism of contaminants in harp seals of the Barents Sea. Environ. Toxicol. Chem. 21: 55-61.

MacLeod, M., Fraser, A., Mackay, D. 2002. Evaluating and Expressing the Propagation of Uncertainty in Chemical Fate and Bioaccumulation Models. Environ. Toxicol. Chem. 21: 700-709.

Sweetman, A.J., Cousins, I.T., Seth, R., Jones, K.C., Mackay, D. 2002. A dynamic Level IV multimedia environmental model: Application to the fate of PCBs in the United Kingdom over a 60-year period. Environ. Toxicol. Chem. 21: 930-940.

Beyer, A., Wania, F., Gouin, T., Mackay, D., Matthies, M. 2002. Selecting Internally Consistent Physical-Chemical Properties of Organic Compounds. Environ. Toxicol. Chem. 21: 941-953.

Gouin, T., Thomas, G.O., Cousins, I., Barber, J., Mackay, D., Jones, K.C. 2002. Air-Surface Exchange of Polybrominated Diphenyl Ethers and Polychlorinated Biphenyls. Environ. Sci. Technol. 36: 1426-1434.

Palm, A., Cousins, I.T., Mackay, D., Tysklind, M., Metcalfe, C., Alaee, M. 2002. Assessing the environmental fate of chemicals of emerging concern: a case study of the polybrominated diphenyl ethers. Environ. Pollut. 117: 195-213.

Woodfine, D., MacLeod, M., Mackay, D. 2002. A Regionally Segmented National Scale Multimedia Contaminant Fate Model for Canada with GIS Data Input and Display. Environ Pollut. 119: 341-355.

MacLeod, M., Woodfine, D., Brimacombe, J.R., Toose, L., Mackay, D. 2002. A dynamic mass budget for toxaphene in North America. Environ. Toxicol. Chem.21: 1628-1637.

Mackay, D. 2002. Contamination in the Arctic. The Scientist. 16: 12-14.

Cousins, I.T., Staples, C.A., Klecka, G.M., Mackay, D. 2002. A Multimedia Assessment of the Environmental Fate of Bisphenol A. J. Human and Ecological Risk Assessment (HERA). 8: 1107-1136.

Warren, C.S., Mackay, D., Bahadur, N.P., Boocock, G.B. 2002. A Suite of Multi-Segment Fugacity Models Describing the Fate of Organic Contaminants in Aquatic Systems: Application to the Rihand Reservoir, India. Water Research 36:4341-4355.

Mackay, D., MacLeod, M. 2002. Multimedia Environmental Models. Practice Periodical of Hazardous, Toxic, and Radioactive Waste Management. American Society of Civil Engineers Journal: Special Issue on Multimedia Models.6: 63-69.

Macdonald, R., Mackay, D., Hickie, B. 2002. Contaminant Amplification in the Environment. Environ. Sci. Technol. 36: 458A-462A.

Cahill, T.M., Mackay, D. 2002. "Agricultural Applications of Fugacity Modelling." In Encyclopaedia of Agrochemicals. J.R. Plimmer (Ed) J Wiley & Sons, NY.

2001

Ellis, D.A.; Mabury, S.A.; Martin, J.W.; Muir, D.C.G., Thermolysis of fluoropolymers as a potential source of halogenated organic acids in the environment. Nature 2001, 412, 321-324.

Ellis, D.A.; Hanson, M.L.; Sibley, P.K.; Shahid, T.; Fineberg, N.A.; Solomon, K.R.; Muir, D.C.G.; Mabury, S.A., The fate and persistence of trifluoroacetic and chloroacetic acids in pond waters. Chemosphere 2001, 42, 309-318.

Cousins, I.T., Mackay, D. 2001. A Critical Review of Gas-Particle Partitioning of Organic Compounds and its Interpretation Using Relative Solubilities. Environ. Sci. Technol. 35: 643-647.

Cousins, I., Macleod, M., Webster, E., Mackay, D. 2001. "Recent Developments in Environmental Modelling at Trent University, Canada." in "Modelling of Environmental Chemical Exposure and Risk." Linders, J.B.H.J (Ed). NATO Scientific Affairs Division, Series IV: Vol.2.Kluwer Academic Publishers, Dordrecht, pp.105-116.

Lipnick, R., Jansson, B., Mackay, D., Petreas, M. (Eds.) 2001 American Chemical Society Symposium Series No. 773 Persistent, Bioaccumulative, and Toxic Chemicals, Volume II. ACS, Washington, pp.1-276.

Mackay, D., Webster, E., Beyer, A. 2001. "Defining the Bioaccumulation, Persistence, and Transport Attributes of Priority Chemicals" In American Chemical Society Symposium Series No. 773 Persistent, Bioaccumulative, and Toxic Chemicals, Volume II. R. Lipnick, B Jansson, D. Mackay, M. Petreas, (Eds.) ACS, Washington, pp. 14-28.

Mackay, D.2001. "Multimedia Environmental Models: The Fugacity Approach - Second Edition", Lewis Publishers, Boca Raton, pp.1-261.

Ma. J.H.Y, Hung, H., Shiu, W.-Y., Mackay, D. 2001. Temperature Dependence of the Aqueous Solubility of Selected Chlorobenzenes and Chlorotoluenes. J. Chem. Eng. Data 46: 619-622.

Kawamoto, K., MacLeod, M., Mackay, D. 2001. Evaluation and Comparison of Mass Balance Models of Chemical Fate: Application of EUSES and ChemCAN to 68 Chemicals in Japan. Chemosphere. 44: 599-612.

Mackay, D., McCarty, L.S., MacLeod, M. 2001. On the validity of classifying chemicals for persistence, bioaccumulation, toxicity and potential for long range transport. Environ. Toxicol. Chem. 20: 1491-1498.

Harner, T., Bidleman, T.F., Jantunen, L.M.M., Mackay, D. 2001. Soil-Air Exchange Model of Persistent Pesticides in the U.S. Cotton Belt. Environ. Toxicol. Chem. 20: 1612-1621.

MacLeod, M., Woodfine, D., Mackay, D., McKone, T., Bennett, D., Maddalena, R. 2001. BETR North America: A Regionally Segmented Multimedia Contaminant Fate Model for North America. ESPR - Environ. Sci. Pollut. Res. 8: 156 - 163.

Woodfine, D., MacLeod, M., Mackay, D., Brimacombe, J.R. 2001. Development of continental scale multimedia contaminant fate models: Integrating GIS. ESPR - Environ. Sci. Pollut. Res. 8: 164 - 172.

Cousins, I. T., Mackay, D. 2001. Strategies for including vegetation compartments in multimedia models. Chemosphere. 44: 643-654.

Hung, H., Thomas, G.O., Jones, K.C., Mackay, D. 2001. Grass-Air Exchange of Polychlorinated Biphenyls. Environ. Sci. Technol. 35: 4066-4073.

Mackay, D. 2001. Expressing Inherent Toxicity as Critical Body Residues: A Basic Principle in Environmental Science. SETAC Globe. 2: 27-28.

Mackay, D. 2001. Achieving Harmony Between Chemical Use and Environmental Stewardship. Commemorative Lecture at the conferring ceremony of the Honda Prize on the 16th of November 2001 in Tokyo.

Mackay, D. 2001. Why do PCBs evaporate from the Great Lakes? Chem 13 News. 298: 1, 4-5.

Seth, R. Mackay, D. 2001 "Fugacity Modeling to Predict Long-Term Environmental Fate of Chemicals From Hazardous Spills." Chapter 24 In The Handbook of Hazardous Materials Spills Technology. M. Fingus (Ed.), McGraw-Hill, NY.

2000

Martin, J.W.; Franklin, J.; Hanson, M.L.; Solomon, K.R.; Mabury, S.A.; Ellis, D.A.; Scott, B.F.; Muir, D.C.G., Detection of chlorodifluoroacetic acid in precipitation: A possible product of fluorocarbon degradation. Environmental Science & Technology 2000, 34, 274-281.

Mabury, S.A.; Mathers, D.; Ellis, D.A.; Lee, P.; Marsella, A.M.; Douglas, M., An undergraduate experiment for the measurement of trace metals in core sediments by ICP-AES find GFAAS. Journal of Chemical Education 2000, 77, 1611-1612.

Ellis, D.A.; Martin, J.W.; Muir, D.C.G.; Mabury, S.A., Development of an F-19 NMR method for the analysis of fluorinated acids in environmental water samples. Analytical Chemistry 2000, 72, 726-731.

Ellis, D.A.; Mabury, S.A., The aqueous photolysis of TFM and related trifluoromethylphenols. An alternate source of trifluoroacetic acid in the environment. Environmental Science & Technology 2000, 34, 632-637.

Mackay, D., Shiu, W.Y., Ma, K.C. Physical-Chemical Properties and Environmental Fate and Degradation Handbook. CRCnetBASE 2000, Chapman & Hall CRCnetBASE, CRC Press LLC., Boca Raton, FL. (CD-ROM.)

Cole, J.G., Mackay, D. 2000. Correlating Environmental Partitioning Properties of Organic Compounds: The Three Solubilities Approach. Environ. Toxicol. Chem. 19: 265-270.

Beyer, A., Mackay, D., Matthies, M., Wania, F., Webster, E. 2000. Assessing Long-range Transport Potential of Persistent Organic Pollutants. Environ. Sci. Tech. 34: 699-703.

Gouin T., Mackay D., Webster E., Wania F. 2000. Screening Chemicals for Persistence in the Environment. Environ. Sci. Technol. 34: 881-884. (Download Supporting Information Spreadsheet)

Mackay, D., Boethling, R.S. (Eds.) 2000. Handbook of Property Estimation Methods for Chemicals: Environmental Health and Sciences. CRC Press.

Mackay, D., Shiu, W.Y., Ma, K.C. 2000. "Henry's Law Constant" Chapter 4 in Handbook of Property Estimation Methods for Chemicals: Environmental and Health Sciences. D. Mackay, R.S. Boethling (Eds.) CRC Press, Boca Raton, pp. 69-87.

Mackay, D. 2000. "Solubility in Water" Chapter 7 in Handbook of Property Estimation Methods for Chemicals: Environmental and Health Sciences. D. Mackay, R.S. Boethling (Eds.) CRC Press, Boca Raton, pp. 125-139.

Sharpe, S., Mackay, D. 2000. A Framework for Evaluating Bioaccumulation in Food Webs. Environ. Sci. Technol. 34: 2373-2379.

Huang, G-L., Xiao, H., Chi, J., Shiu, W-Y., Mackay, D. 2000. Effects of pH on the Aqueous Solubility of Selected Chlorinated Phenols. J. Chem. Eng. Data. 45: 411-414.

Mackay, D., Hickie, B. 2000. Mass Balance Model of of Source Apportionment, Transport and Fate of PAHs in Lac Saint Louis, Quebec. Chemosphere. 41: 681-692.

Macdonald, R.W., Barrie, L.A., Bidleman, T.F., Diamond, M.L., Gregor, D. J., Semkin, R.G., Strachan, W.M.J., Li, Y.F., Wania, F., Alaee, M., Alexeeva, L.B., Backus, S.M., Bailey, R., Bewers, J.M., Gobeil, C., Halsall, C.J., Harner, T., Hoff, J.T., Jantunen, L.M.M., Lockhart, W.L., Mackay, D., Muir, D.C.G., Pudykiewicz, J., Reimer, K.J., Smith, J.N., Stern, G.A., Schroeder, W.H., Wagemann, R., Yunker, M.B. 2000. Contaminants in the Canadian Arctic: 5 years of progress in understanding sources, occurrence and pathways. The Science of the Total Environment. 254: 93-234.

Woodfine D.G., Seth R., Mackay D., Havas M. 2000. Simulating the Response of Metal Contaminated Lakes to Reductions in Atmospheric Loading Using a Modified QWASI Model. Chemosphere. 41: 1377-1388.

Cousins, I.T., Mackay, D. 2000. Correlating the Physical Chemical Properties of Phthalate Esters using the "Three Solubilities Approach". Chemosphere. 41: 1389-1399.

Hickie, B.E., Kingsley, M.C.S., Hodson, P.V., Muir, D.C.G., Beland, P., Mackay, D. 2000. A modelling-based perspective on the past, present and future PCB contamination of the St. Lawrence beluga whale population (Delphinapterus leucas). Can J Fish Aquat. Sci. 57: 101-112.

Mackay, D., Fraser, A. 2000. Bioaccumulation of Persistent Organic Chemicals: Mechanisms and Models. Environmental Pollution. 110: 375-391.

Lee, S.C., Hung, H., Shiu, W.-Y., Mackay, D. 2000. Estimations of Vapor Pressure and Activity Coefficients in Water and Octanol for Selected Aromatic Chemicals at 25°C. Environ. Toxic. Chem. 19: 2623-2630.

Klecka, G., Boethling, B., Franklin, J., Grady, L., Graham, D., Howard, P.H., Kannan, K., Larson, R., Mackay, D., Muir, D., van de Meent, D. 2000. Evaluation of Persistence and Long-range Transport of Organic Chemicals in the Environment. SETAC Press.

Geyer, H.J., Rimkins, G.G., Scheunert, I, Kaune, A., Schramm, K.-W., Kettrup, A., Zeeman, M., Muir, D.C.G., Hansen, L.G., Mackay, D. 2000. "Bioaccumulation and Occurrence of Endocrine-Disrupting Chemical (EDCs), Persistent Organic Pollutants (POPs), and Other Organic Compounds in Fish and Other Organisms Including Humans" In The Handbook of Environmental Chemistry, Vol. 2 Part J Bioaccumulation. B. Beek (Ed.), Springer-Verlag, Berlin.

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