Environmental Chemistry Environmental Chemistry Society
Environmental problems - Chemical approaches
RESEARCH ARTICLE

PEST-ORCHESTRA, a tool for optimising advanced ion-binding model parameters: derivation of NICA-Donnan model parameters for humic substances reactivity

Noémie Janot A B , José Paulo Pinheiro A B , Wander Gustavo Botero C , Johannes C. L. Meeussen D and Jan E. Groenenberg A B E F

A CNRS, LIEC, UMR7360, 15 Avenue du Charmois, Vandoeuvre-lès-Nancy F-54501, France.

B Université de Lorraine, LIEC, UMR7360, 15 Avenue du Charmois, Vandoeuvre-lès-Nancy, F-54501, France.

C Federal University of Alagoas (UFAL), Campus Arapiraca, 57309-005-, Arapiraca, AL, Brazil.

D NRG Consultancy & Services, PO Box 25, 1755 ZG Petten, The Netherlands.

E Wageningen University, section soil quality, PO Box 47, 6700 AA Wageningen, The Netherlands.

F Corresponding author. Email: bertjan.groenenberg@wur.nl

Environmental Chemistry - http://dx.doi.org/10.1071/EN16039
Submitted: 19 February 2016  Accepted: 28 July 2016   Published online: 5 September 2016

Environmental context. The environmental behaviour of trace metals in soils and waters largely depends on the chemical form (speciation) of the metals. Speciation software programs combining models for the binding of metals to soil and sediment constituents are powerful tools in environmental risk assessment. This paper describes a new combination of speciation software with a fitting program to optimise geochemical model parameters that describes proton and metal binding to humic substances.

Abstract. Here we describe the coupling of the chemical speciation software ORCHESTRA with the parameter estimation software PEST. This combination enables the computation of optimised model parameters from experimental data for the ion binding models implemented in ORCHESTRA. For testing this flexible tool, the NICA-Donnan model parameters for proton-, Cd- and Zn-binding to Laurentian fulvic acid were optimised. The extensive description of the method implementation and the examples provided facilitate the use of this tool by students and researchers. Three procedures were compared which derive the proton binding parameters, differing in the way they constrain the model parameters and in the implementation of the electrostatic Donnan model. Although the different procedures resulted in significantly different sets of model parameters, the experimental data fit obtained was of similar quality. The choice of the relation between the Donnan volume and the ionic strength appears to have a strong influence on the derived set of optimal model parameters, especially on the values of the protonation constants, as well as on the Donnan potential and Donnan volume. Optimised results are discussed in terms of their physico-chemical plausibility. Coherent sets of NICA-Donnan parameters were derived for Cd and Zn binding to Laurentian fulvic acid.


References

[1]  J. E. Groenenberg, S. Lofts, The use of assemblage models to describe trace element partitioning, speciation, and fate: a review. Environ. Toxicol. Chem. 2014, 33, 2181.
The use of assemblage models to describe trace element partitioning, speciation, and fate: a review.CrossRef | 1:CAS:528:DC%2BC2cXhsFKntrjP&md5=33158a57a33330e674f81d1717493b57CAS | 24862928PubMed | open url image1

[2]  M. G. Keizer, W. H. van Riemsdijk, ECOSAT, a computer program for the calculation of chemical speciation and transport in soil-water systems 1995 (Wageningen Agriculture University: The Netherlands).

[3]  J. P. Gustafsson, Visual minteq 2006 (KTH: Stockholm, Sweden). Available at http://vminteq.lwr.kth.se/ [Verified 17 August 2016].

[4]  D.L. Parkhurst, C.A.J. Appelo, Description of input and examples for PHREEQC version 3 – a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations, in U.S. Geological Survey Techniques and Methods 2013, Chapter A43, pp. 1–497 (US Geological Survey: Denver, CO). Available at http://pubs.usgs.gov/tm/06/a43/ [Verified 17 August 2016].

[5]  E. Tipping, WHAMC – 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.
WHAMC – a chemical equilibrium model and computer code for waters, sediments, and soils incorporating a discrete site/electrostatic model of ion-binding by humic substances.CrossRef | 1:CAS:528:DyaK2MXhtlyhtrY%3D&md5=f95205c4a07a8c0c56d3962109410d86CAS | open url image1

[6]  J. C. L. Meeussen, ORCHESTRA: an object-oriented framework for implementing chemical equilibrium models. Environ. Sci. Technol. 2003, 37, 1175.
ORCHESTRA: an object-oriented framework for implementing chemical equilibrium models.CrossRef | 1:CAS:528:DC%2BD3sXovF2mtQ%3D%3D&md5=042a09b88083fbde9001f96e7b888dccCAS | open url image1

[7]  D. G. Kinniburgh, FIT User Guide, Technical Report WD/93/23, British Geological Survey 1993 (Keyworth: UK).

[8]  T. Saito, L. K. Koopal, S. Nagasaki, S. Tanaka, Analysis of copper binding in the ternary system Cu2+/humic acid/goethite at neutral to acidic pH. Environ. Sci. Technol. 2005, 39, 4886.
Analysis of copper binding in the ternary system Cu2+/humic acid/goethite at neutral to acidic pH.CrossRef | 1:CAS:528:DC%2BD2MXktlKis7w%3D&md5=b62ee5d1626ff3e5a518df7fce5b77b0CAS | 16053088PubMed | open url image1

[9]  N. Janot, P. E. Reiller, G. V. Korshin, M. F. Benedetti, Using spectrophotometric titrations to characterize humic acid reactivity at environmental concentrations. Environ. Sci. Technol. 2010, 44, 6782.
Using spectrophotometric titrations to characterize humic acid reactivity at environmental concentrations.CrossRef | 1:CAS:528:DC%2BC3cXpvFejsbg%3D&md5=dc27aa023127f5e9be5fc1182b74130cCAS | 20698549PubMed | open url image1

[10]  J. Xie, X. Gu, F. Tong, Y. Zhao, Y. Tan, Surface complexation modeling of Cr(VI) adsorption at the goethite–water interface. J. Colloid Interface Sci. 2015, 455, 55.
Surface complexation modeling of Cr(VI) adsorption at the goethite–water interface.CrossRef | 1:CAS:528:DC%2BC2MXpt1ehu7s%3D&md5=103a87c4550727a248891a4df6a8a17cCAS | 26057103PubMed | open url image1

[11]  C. Catrouillet, M. Davranche, A. Dia, M. Bouhnik-Le Coz, R. Marsac, O. Pourret, G. Gruau, Geochemical modeling of Fe(II) binding to humic and fulvic acids. Chem. Geol. 2014, 372, 109.
Geochemical modeling of Fe(II) binding to humic and fulvic acids.CrossRef | 1:CAS:528:DC%2BC2cXksleqsLY%3D&md5=14bfdce932933b520afdb9a6af1dcf64CAS | open url image1

[12]  S. Lofts, E. Tipping, Assessing WHAM/Model VII against field measurements of free metal ion concentrations: Model performance and the role of uncertainty in parameters and inputs. Environ. Chem. 2011, 8, 501.
Assessing WHAM/Model VII against field measurements of free metal ion concentrations: Model performance and the role of uncertainty in parameters and inputs.CrossRef | 1:CAS:528:DC%2BC3MXhtlykt73J&md5=809cefc1119e866c034d1ddf672bb549CAS | open url image1

[13]  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.
Humic ion-binding model VI: an improved description of the interactions of protons and metal ions with humic substances.CrossRef | 1:CAS:528:DyaK1cXntlSjuro%3D&md5=b378d02e82c10954fc96a3f5721354bbCAS | open url image1

[14]  J. P. Gustafsson, Modeling the acid–base properties and metal complexation of humic substances with the Stockholm humic model. J. Colloid Interface Sci. 2001, 244, 102.
Modeling the acid–base properties and metal complexation of humic substances with the Stockholm humic model.CrossRef | 1:CAS:528:DC%2BD3MXot1KisLw%3D&md5=40c9b46705de020600356831a4956cd7CAS | open url image1

[15]  D. G. Kinniburgh, C. J. Milne, M. F. Benedetti, J. P. Pinheiro, J. D. Filius, L. K. Koopal, W. H. van Riemsdijk, Metal ion binding by humic acid: application of the NICA-Donnan model. Environ. Sci. Technol. 1996, 30, 1687.
Metal ion binding by humic acid: application of the NICA-Donnan model.CrossRef | 1:CAS:528:DyaK28XhvVKgtL4%3D&md5=1d137e3076f5be8bb68b09b28a47f125CAS | open url image1

[16]  L. K. Koopal, T. Saito, J. P. Pinheiro, W. H. van Riemsdijk, Ion binding to natural organic matter: general considerations and the NICA–Donnan model. Colloids Surf. A Physicochem. Eng. Asp. 2005, 265, 40.
Ion binding to natural organic matter: general considerations and the NICA–Donnan model.CrossRef | 1:CAS:528:DC%2BD2MXms1ynt7s%3D&md5=74b9e5e402bfb416e1577bca0fa39fefCAS | open url image1

[17]  M. F. Benedetti, W. H. van Riemsdijk, L. K. Koopal, Humic substances considered as a heterogeneous Donnan gel phase. Environ. Sci. Technol. 1996, 30, 1805.
Humic substances considered as a heterogeneous Donnan gel phase.CrossRef | 1:CAS:528:DyaK28XisFans7Y%3D&md5=d0a9b1031c6f681877509efef36cce8bCAS | open url image1

[18]  D. G. Kinniburgh, W. H. van Riemsdijk, L. K. Koopal, M. Borkovec, M. F. Benedetti, M. J. Avena, Ion binding to natural organic matter: Competition, heterogeneity, stoichiometry and thermodynamic consistency. Colloids Surf. A Physicochem. Eng. Asp. 1999, 151, 147.
Ion binding to natural organic matter: Competition, heterogeneity, stoichiometry and thermodynamic consistency.CrossRef | 1:CAS:528:DyaK1MXhvV2ns7g%3D&md5=ec0ca01c2bb0ef0e1916ce39ac9ef372CAS | open url image1

[19]  J. B. Christensen, E. Tipping, D. G. Kinniburgh, C. Grøn, T. H. Christensen, Proton binding by groundwater fulvic acids of different age, origins, and structure modeled with the model V and NICA-Donnan model. Environ. Sci. Technol. 1998, 32, 3346.
Proton binding by groundwater fulvic acids of different age, origins, and structure modeled with the model V and NICA-Donnan model.CrossRef | 1:CAS:528:DyaK1cXlvFKmu7g%3D&md5=7557dd327d45b2777880920484abb31aCAS | open url image1

[20]  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.
Uncertainty analysis of the nonideal competitive adsorption-donnan model: effects of dissolved organic matter variability on predicted metal speciation in soil solution.CrossRef | 1:CAS:528:DC%2BC3cXnvVyh&md5=ff4a302e78eecfdf3bf10057e075d421CAS | 20047312PubMed | open url image1

[21]  T. Lenoir, A. Matynia, A. Manceau, Convergence-optimized procedure for applying the NICA-Donnan model to potentiometric titrations of humic substances. Environ. Sci. Technol. 2010, 44, 6221.
Convergence-optimized procedure for applying the NICA-Donnan model to potentiometric titrations of humic substances.CrossRef | 1:CAS:528:DC%2BC3cXptVygsLo%3D&md5=af25321b58df1b5fa11f8210072eb490CAS | 20704219PubMed | open url image1

[22]  M. F. Benedetti, W. H. van Riemsdijk, L. K. Koopal, D. G. Kinniburgh, D. C. Gooddy, C. J. Milne, Metal ion binding by natural organic matter: from the model to the field. Geochim. Cosmochim. Acta 1996, 60, 2503.
Metal ion binding by natural organic matter: from the model to the field.CrossRef | 1:CAS:528:DyaK28XltFaqtrc%3D&md5=cb646e40c7b70607a3e1bae68b5838fbCAS | open url image1

[23]  Z.-D. Wang, B. C. Pant, C. H. Langford, Spectroscopic and structural characterization of a Laurentian fulvic acid: notes on the origin of the color. Anal. Chim. Acta 1990, 232, 43.
Spectroscopic and structural characterization of a Laurentian fulvic acid: notes on the origin of the color.CrossRef | 1:CAS:528:DyaK3cXkslOis7c%3D&md5=2d2fe0bcf3b58e14b94df6904b32de36CAS | open url image1

[24]  J. P. Pinheiro, A. M. Mota, M. F. Benedetti, Lead and calcium binding to fulvic acids: Salt effect and competition. Environ. Sci. Technol. 1999, 33, 3398.
Lead and calcium binding to fulvic acids: Salt effect and competition.CrossRef | 1:CAS:528:DyaK1MXlsVKltbw%3D&md5=d4b02a13fe1b47a0b887f0eaec265209CAS | open url image1

[25]  C. J. Milne, D. G. Kinniburgh, E. Tipping, Generic NICA-Donnan model parameters for proton binding by humic substances. Environ. Sci. Technol. 2001, 35, 2049.
Generic NICA-Donnan model parameters for proton binding by humic substances.CrossRef | 1:CAS:528:DC%2BD3MXis1GrsLY%3D&md5=f3ae818064414aa9b9be0179dcc79617CAS | 11393987PubMed | open url image1

[26]  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 non-ideal competitive adsorption model. Environ. Sci. Technol. 1995, 29, 446.
Metal ion binding to humic substances: application of the non-ideal competitive adsorption model.CrossRef | 1:CAS:528:DyaK2MXivFOrs7s%3D&md5=369d58b1a5a39524e7b632e2f5fe0974CAS | 22201392PubMed | open url image1

[27]  J. C. M. De Wit, W. H. van Riemsdijk, M. M. Nederlof, D. G. Kinniburgh, L. K. Koopal, Analysis of ion binding on humic substances and the determination of intrinsic affinity distributions. Anal. Chim. Acta 1990, 232, 189.
Analysis of ion binding on humic substances and the determination of intrinsic affinity distributions.CrossRef | 1:CAS:528:DyaK3cXkvFKls7w%3D&md5=55703b13b3707c343ab727d53d2bb4b1CAS | open url image1

[28]  L. S. Rocha, J. P. Pinheiro, H. M. Carapuça, Evaluation of nanometer thick mercury film electrodes for stripping chronopotentiometry. J. Electroanal. Chem. 2007, 610, 37.
Evaluation of nanometer thick mercury film electrodes for stripping chronopotentiometry.CrossRef | 1:CAS:528:DC%2BD2sXht1yiurrJ&md5=e03fd47158f621fd064b7d75fd07d222CAS | open url image1

[29]  C. Parat, L. Authier, D. Aguilar, E. Companys, J. Puy, J. Galceran, M. Potin-Gautier, Direct determination of free metal concentration by implementing stripping chronopotentiometry as the second stage of AGNES. Analyst 2011, 136, 4337.
Direct determination of free metal concentration by implementing stripping chronopotentiometry as the second stage of AGNES.CrossRef | 1:CAS:528:DC%2BC3MXht1ags7jN&md5=29851a9ecc227032bcb8e38b93dc7304CAS | 21879035PubMed | open url image1

[30]  A. van Zomeren, A. Costa, J. P. Pinheiro, R. N. J. Comans, Proton binding properties of humic substances originating from natural and contaminated materials. Environ. Sci. Technol. 2009, 43, 1393.
Proton binding properties of humic substances originating from natural and contaminated materials.CrossRef | 1:CAS:528:DC%2BD1MXhsFWgu7k%3D&md5=9dba626e0bdf840c4b0d7c6a9bf3948bCAS | 19350909PubMed | open url image1

[31]  J. C. M. de Wit, W. H. van Riemsdijk, L. K. Koopal, Proton binding to humic substances. 1. Electrostatic effects. Environ. Sci. Technol. 1993, 27, 2005.
Proton binding to humic substances. 1. Electrostatic effects.CrossRef | 1:CAS:528:DyaK3sXlsF2ht7k%3D&md5=40dddc8ce1050cfdbf0ff64cec9539daCAS | open url image1

[32]  M. J. Avena, A. W. P. Vermeer, L. K. Koopal, Volume and structure of humic acids studied by viscometry. Colloids Surf. A Physicochem. Eng. Asp. 1999, 151, 213.
Volume and structure of humic acids studied by viscometry.CrossRef | 1:CAS:528:DyaK1MXhvV2nsL8%3D&md5=3d45d625aa9ec24feb2998608aafcc61CAS | open url image1

[33]  Z.-D. Wang, D. S. Gamble, C. H. Langford, Interaction of atrazine with Laurentian fulvic acid: binding and hydrolysis. Anal. Chim. Acta 1990, 232, 181.
Interaction of atrazine with Laurentian fulvic acid: binding and hydrolysis.CrossRef | 1:CAS:528:DyaK3cXkvFKls78%3D&md5=d6216339554e2e942cc2abb6be9c381aCAS | open url image1

[34]  A. W. P. Vermeer, L. K. Koopal, Adsorption of humic acids to mineral particles. 2. Polydispersity effects with polyelectrolyte adsorption. Langmuir 1998, 14, 4210.
Adsorption of humic acids to mineral particles. 2. Polydispersity effects with polyelectrolyte adsorption.CrossRef | 1:CAS:528:DyaK1cXktFKqt74%3D&md5=1178cff9984f21776aece031a64c8d0bCAS | open url image1

[35]  C. J. Milne, D. G. Kinniburgh, W. H. van Riemsdijk, E. Tipping, Generic NICA-Donnan model parameters for metal-ion binding by humic substances. Environ. Sci. Technol. 2003, 37, 958.
Generic NICA-Donnan model parameters for metal-ion binding by humic substances.CrossRef | 1:CAS:528:DC%2BD3sXosVWgsQ%3D%3D&md5=3856f03569e3195909173b4e5e37a111CAS | 12666927PubMed | open url image1

[36]  D. Jouvin, P. Louvat, F. Juillot, C. N. Maréchal, M. F. Benedetti, Zinc isotopic fractionation: why organic matters. Environ. Sci. Technol. 2009, 43, 5747.
Zinc isotopic fractionation: why organic matters.CrossRef | 1:CAS:528:DC%2BD1MXnsFKns7s%3D&md5=33dc6e7f0f74159486a639671770dc7dCAS | 19731672PubMed | open url image1

[37]  T. Hiemstra, W. H. van Riemsdijk, A surface structural approach to ion adsorption: the charge distribution (CD) model. J. Colloid Interface Sci. 1996, 179, 488.
A surface structural approach to ion adsorption: the charge distribution (CD) model.CrossRef | 1:CAS:528:DyaK28XjtFOjur0%3D&md5=20db9344bec51d3d9a5e080c0166b943CAS | open url image1



Rent Article Supplementary MaterialSupplementary Material (3.2 MB) Export Citation