Assessing WHAM/Model VII against field measurements of free metal ion concentrations: Model performance and the role of uncertainty in parameters and inputs

Environmental Chemistry

Volumn 8, Issue 5, 2011, Pages 501-516

  Lofts, Stephen ^a   Tipping, Edward ^a  

^a CENTRE FOR ECOLOGY AND HYDROLOGY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; COBALT; CONCENTRATION (COMPOSITION); DISSOLVED ORGANIC MATTER; ENVIRONMENTAL FATE; FIELD METHOD; ION; NICKEL; SPECIATION (CHEMISTRY);

EID: 80054762461     PISSN: 14482517     EISSN: None     Source Type: Journal    
DOI: 10.1071/EN11049     Document Type: Article

References (49)

1. M. F. Benedetti, C. J. Milne, D. G. Kinniburgh, W. H. van Riemsdijk, L. K. Koopal, Metal ion binding to humic substances: application of the nonideal competitive adsorption model. Environ. Sci. Technol. 1995, 29, 446. doi:10.1021/ES00002A022
2. E. Tipping, Humic Ion Binding Model VI: an improved description of the interactions of protons and metal ions with humic substances. Aquat. Geochem. 1998, 4, 3. doi:10.1023/A:1009627214459 (Pubitemid 29126363)
3. E. Tipping, WHAM-a chemical-equilibrium model and computer code for waters, sediments, and soils incorporating a discrete site electrostatic model of ion-binding by humic substances. Comput. Geosci. 1994, 20, 973. doi:10.1016/0098-3004(94)90038-8
4. D. N. Di Toro, H. E. Allen, H. L. Bergman, J. S. Meyer, P. R. Paquin, R. C. Santore, Biotic ligand model of the acute toxicity of metals. 1. Technical basis. Environ. Toxicol. Chem. 2001, 20, 2383. doi:10.1002/ETC.5620201034
5. S. Lofts, E. Tipping, Solid-solution metal partitioning in the Humber Rivers: application ofWHAMand SCAMP. Sci. Total Environ. 2000, 251-252, 381. doi:10.1016/S0048-9697(00)00418-6 (Pubitemid 30314587)
6. E. J. J. Kalis, L. Weng, F. Dousma, E. J. M. Temminghoff, W. H. van Riemsdijk, Measuring free metal ion concentrations in situ in natural waters using the Donnan membrane technique. Environ. Sci. Technol. 2006, 40, 955. doi:10.1021/ES051435V (Pubitemid 43224252)
7. J. Qian, H. B. Xue, L. Sigg, A. Albrecht, Complexation of cobalt by natural ligands in freshwater. Environ. Sci. Technol. 1998, 32, 2043. doi:10.1021/ES971018L (Pubitemid 28334808)
8. S. Meylan, N. Odzak, R. Behra, L. Sigg, Speciation of copper and zinc in natural freshwater: comparison of voltammetric measurements, diffusive gradients in thin films (DGT) and chemical equilibrium models. Anal. Chim. Acta 2004, 510, 91. doi:10.1016/J.ACA.2003. 12.052
9. H. B. Xue, A. Oestreich, D. Kistler, L. Sigg, L., Free cupric ion concentrations and Cu complexation in selected Swiss lakes and rivers. Aquat. Sci. 1996, 58, 69. doi:10.1007/BF00877641
10. A. Plöger, E. Fischer, H.-P. Nirmaier, L. M. Laglera, D. Monticelli, C. M. G. van den Berg, Lead and copper speciation in remote mountain lakes. Limnol. Oceanogr. 2005, 50, 995. doi:10.4319/LO.2005.50.3.0995
11. H. B. Xue, L. Sigg, Free cupric ion concentration and CuII speciation in a eutrophic lake. Limnol. Oceanogr. 1993, 38, 1200. doi:10.4319/LO.1993.38.6. 1200
12. H. B. Xue, L. Sigg, Zinc speciation in lake waters and its determination by ligand-exchange with EDTA and differential-pulse anodicstripping voltammetry. Anal. Chim. Acta 1994, 284, 505. doi:10.1016/0003-2670(94)85057-7 (Pubitemid 24071433)
13. J. Cao, H. B. Xue, L. Sigg, Effects of pH and Ca competition on complexation of cadmium by fulvic acids and by natural organic ligands from a river and a lake. Aquat. Geochem. 2006, 12, 375. doi:10.1007/S10498-006-9004-6 (Pubitemid 44698108)
14. C. Fortin, P.G. C. Campbell, An ion-exchange technique for free-metal ion measurements (Cd2\+, Zn2 \+ ): applications to complex aqueous media. Int. J. Environ. Anal. Chem. 1998, 72, 173. doi:10.1080/03067319808035889
15. Y. Gopalapillai, C. L. Chakrabarti, D. R. S. Lean, Assessing toxicity of mining effluents: equilibrium-and kinetics-based metal speciation and algal bioassay. Environ. Chem. 2008, 5, 307. doi:10.1071/EN08027
16. E. R. Unsworth, K. W. Warnken, H. Zhang, W. Davison, F. Black, J. Buffle, J. Cao, R. Cleven, J. Galceran, P. Gunkel, E. Kalis, D. Kistler, H. P. van Leeuwen, M. Martin, S. Noël, Y. Nur, N. Odzak, J. Puy, W. van Riemsdijk, L. Sigg, E. J. M. Temminghoff, M.-L. Tercier-Waeber, S. Topperwien, R. M. Town, L. Weng, H. B. Xue, Model predictions of metal speciation in freshwaters compared to measurements by in situ techniques. Environ. Sci. Technol. 2006, 40, 1942. doi:10.1021/ES051246C
17. Y. Gopalapillai, I. I. Fasfous, J. D. Murimboh, T. Yapici, P. Chakraborty, C. L. Chakrabarti, Determination of free nickel ion concentrations using the ion exchange technique: application to aqueous mining and municipal effluents. Aquat. Geochem. 2008, 14, 99. doi:10.1007/S10498-008-9027-2
18. E. J. M. Temminghoff, A. C. C. Plette, R. van Eck, W. H. Van Riemsdijk, Determination of the chemical speciation of trace metals in aqueous systems by the Wageningen Donnan Membrane technique. Anal. Chim. Acta 2000, 417, 149. doi:10.1016/S0003-2670(00) 00935-1
19. S. E. Bryan, E. Tipping, J. Hamilton-Taylor, Comparison of measured and modelled copper binding by natural organic matter in freshwater. Comp. Biochem. Physiol. C 2002, 133, 37. doi:10.1016/S1532-0456 (02)00083-2
20. E. Tipping, C. Woof, M. A. Hurley, Humic substances in acid surface waters; modelling aluminium binding, contribution to ionic chargebalance, and control of pH. Water Res. 1991, 25, 425. doi:10.1016/0043-1354(91)90079-6
21. G. M. Anderson, Error propagation by the Monte Carlo method in geochemical calculations. Geochim. Cosmochim. Acta 1976, 40, 1533. doi:10.1016/0016-7037(76)90092-2
22. J. E. Groenenberg, G. F. Koopmans, R. N. J. Comans, Uncertainty analysis of the nonideal competitive adsorption-Donnan model: effects of dissolved organic matter variability on predicted metal speciation in soil solution. Environ. Sci. Technol. 2010, 44, 1340. doi:10.1021/ES902615W
23. E. Tipping, S. Lofts, J. E. Sonke, Humic Ion-Binding Model VII: a revised parameterisation of cation-binding by humic substances. Environ. Chem. 2011, 8, 225. doi:10.1071/EN11016
24. S. Lofts, E. Tipping, An assemblage model for cation binding by natural particulate matter. Geochim. Cosmochim. Acta 1998, 62, 2609. doi:10.1016/S0016-7037(98)00183-5 (Pubitemid 29141700)
25. E. Tipping, C. Rey-Castro, S. E. Bryan, J. Hamilton-Taylor, AlIII and FeIII binding by humic substances in freshwaters, and implications for trace metal speciation. Geochim. Cosmochim. Acta 2002, 66, 3211. doi:10.1016/S0016- 7037(02)00930-4 (Pubitemid 35181710)
26. S. Lofts, E. Tipping, J. Hamilton-Taylor, The chemical speciation of FeIII in freshwaters. Aquat. Geochem. 2008, 14, 337. doi:10.1007/S10498-008- 9040-5
27. X. Liu, F. J. Millero, The solubility of iron hydroxide in sodium chloride solutions. Geochim. Cosmochim. Acta 1999, 63, 3487. doi:10.1016/S0016-7037(99)00270-7 (Pubitemid 30106876)
28. D. T. Monteith, C. D. Evans, The United Kingdom Acid Waters Monitoring Network: a review of the first 15 years and introduction to the special issue. Environ. Pollut. 2005, 137, 3. doi:10.1016/J.ENVPOL.2004.12.027 (Pubitemid 40804715)
29. C. T. Driscoll,Aprocedure for the fractionation of aqueous aluminium in dilute acid waters. Int. J. Environ. Anal. Chem. 1984, 16, 267. doi:10.1080/03067318408076957
30. D. A. Dzombak, F. M. M. Morel, Surface Complexation Modeling: Hydrous Ferric Oxide 1990 (Wiley: New York).
31. B. Lyvén, M. Hassellov, D. R. Turner, C. Haraldsson, K. Andersson, Competition between iron-and carbon-based colloidal carriers for trace metals in a freshwater assessed using flow field-flow fractionation coupled to ICPMS. Geochim. Cosmochim. Acta 2003, 67, 3791. doi:10.1016/S0016-7037(03)00087-5 (Pubitemid 37307544)
32. J. A. B. Bass, R. Blust, R. T. Clarke, T. A. Corbin, W. Davison, K. A. C. De Schamphelaere, C. R. Janssen, E. J. J. Kalis, M. G. Kelly, N. T. Kneebone, A. J. Lawlor, S. Lofts, E. J. M. Temminghoff, S. A. Thacker, E. Tipping, C. D. Vincent, K. W. Warnken, H. Zhang, Environmental Quality Standards for trace metals in the aquatic environment. Environment Agency Science Report-SC030194 2008 (Environment Agency: Bristol, UK).
33. L. Van Laer, E. Smolders, F. Degryse, C. Janssen, K. A. C. De Schamphelaere, Speciation of nickel in surface waters measured with the Donnan membrane technique. Anal. Chim. Acta 2006, 578, 195. doi:10.1016/J.ACA.2006.06. 070 (Pubitemid 44396923)
34. H. B. Xue, L. Sigg, Comparison of the complexation of Cu and Cd by humic or fulvic acids and by ligands observed in lake waters. Aquat. Geochem. 1999, 5, 313. doi:10.1023/A:1009679819002 (Pubitemid 30096416)
35. T. F. Rozan, G. Benoit, Geochemical factors controlling free Cu ion concentrations in river water. Geochim. Cosmochim. Acta 1999, 63, 3311. doi:10.1016/S0016-7037(99)00253-7 (Pubitemid 30106860)
36. S. Baken, F. Degryse, L. Verheyen, R. Merckx, E. Smolders, Metal complexation properties of freshwater dissolved organic matter are explained by its aromaticity and by anthropogenic ligands. Environ. Sci. Technol. 2011, 45, 2584. doi:10.1021/ES103532A
37. K. R. Murphy, C. A. Stedmon, T. D. Waite, G. M. Ruiz, Distinguishing between terrestrial and autochthonous organic matter sources in marine environments using fluorescence spectroscopy. Mar. Chem. 2008, 108, 40. doi:10.1016/J.MARCHEM.2007.10.003 (Pubitemid 350302039)
38. G. C. Woods, M. J. Simpson, P. J. Koerner, A. Napoli, A. J. Simpson, HILIC-NMR: toward the identification of individual molecular components in dissolved organic matter. Environ. Sci. Technol. 2011, 45, 3880. doi:10.1021/ES201716U
39. H. P. van Leeuwen, R. M. Town, Kinetic limitations in measuring stabilities of metal complexes by competitive ligand exchangeadsorptive stripping voltammetry (CLEAdSV). Environ. Sci. Technol. 2005, 39, 7217. doi:10.1021/ES050367\+
40. M. Filella, R. Town, J. Buffle, Speciation in freshwaters, in Chemical speciation in the environment (Eds. A. M. Ure, C. M. Davidson) 1995, pp. 169-200 (Chapman & Hall: Glasgow).
41. E. Tipping, H. T. Carter, Aluminium speciation in streams and lakes of the UK Acid Waters Monitoring Network, modelled with WHAM. Sci. Total Environ. 2011, 409, 1550. doi:10.1016/J.SCITOTENV. 2010.12.030
42. D. M. Di Toro, H. E. Allen, H. L. Bergman, J. S. Meyer, P. R. Paquin, R. C. Santore, Biotic ligand model of the acute toxicity of metals. 1. Technical basis. Environ. Toxicol. Chem. 2001, 20, 2383. doi:10.1002/ETC.5620201034
43. K. A. C. De Schamphelaere, C. R. Janssen, Development and field validation of a biotic ligand model predicting chronic copper toxicity to Daphnia magna. Environ. Toxicol. Chem. 2004, 23, 1365. doi:10.1897/02-626 (Pubitemid 38715264)
44. K. A. C. De Schamphelaere, S. Lofts, C. R. Janssen, Bioavailability models for predicting acute and chronic toxicity of zinc to algae, daphnids, and fish in natural surface waters. Environ. Toxicol. Chem. 2005, 24, 1190. doi:10.1897/04-229R.1 (Pubitemid 40627941)
45. E. Tipping, A. J. Lawlor, S. Lofts, L. Shotbolt, Simulating the longterm chemistry of an upland UK catchment: heavy metals. Environ. Pollut. 2006, 141, 139. doi:10.1016/J.ENVPOL.2005.08.019
46. K. J. Farley, R. F. Carbonaro, C. J. Fanelli, R. Costanzo, K. J. Rader, D. M. Di Toro, TICKET-UWM: a coupled kinetic, equilibrium, and transport screening model for metals in lakes. Environ. Toxicol. Chem. 2011, 30, 1278. doi:10.1002/ETC.518
47. F. H. Denison, J. Garnier-Laplace, The effects of database parameter uncertainty on uranium(VI) equilibrium calculations. Geochim. Cosmochim. Acta 2005, 69, 2183. doi:10.1016/J.GCA.2004.09.033 (Pubitemid 40595464)
48. J. W. Guthrie, N. M. Hassan, M. S. A. Salam, I. I. Fasfous, C. A. Murimboh, J. Murimboh, C. L. Chakrabarti, D. C. Gregoire, Complexation of Ni, Cu, Zn, and Cd by DOC in some metal-impacted freshwater lakes: a comparison of approaches using electrochemical determination of free-metal-ion and labile complexes and a computer speciation model,WHAMVand VI. Anal. Chim. Acta 2005, 528, 205. doi:10.1016/J.ACA.2004.10.003 (Pubitemid 40092988)
49. C. Fortin, Y. Couillard, B. Vigneault, P. G. C. Campbell, Determination of Free Cd, Cu and Zn concentrations in lake waters by in situ diffusion followed by column equilibration ion-exchange. Aquat. Geochem. 2010, 16, 151. doi:10.1007/S10498-009-9074-3