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Kinetic modelling of phenol co-oxidation using horseradish peroxidase

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Abstract

Phenol is an industrial pollutant and its removal from industrial wastewaters is of great importance. In order to design optimised phenol removal procedures by using horseradish peroxidase-based systems, there are some points that have to be dealt with. One of the most important issues is the need for reliable kinetics as this is one of the difficulties found during process scale-up. Although simplified kinetics can be used for limited ranges of operating conditions, they are not usually reliable for the description of varying process conditions. The present work describes the implementation of a kinetic model, based on a mechanism, for the co-oxidation of phenol and 4-aminoantipyrine (Am−NH2), which is used as a chromogen agent, with hydrogen peroxide as the oxidant. The model covers not only the variation of the concentrations of all the species involved, but also the effect of temperature in the reaction. The estimation of kinetic rate constants and activation energies for the various steps in the mechanism is performed with a single optimisation procedure, and all the experimental results are described using a unique set of parameters, which, thus, is valid over an extended range of operating conditions. The mechanism allowed the determination of a reliable kinetic model which is appropriate for the range of experimental conditions used. The computational model was also tested with an independent set of experiments with different conditions from the ones for which the parameters were estimated.

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Abbreviations

E 0 :

initial native HRP-C concentration (mM)

E :

native HRP-C concentration at time t (mM)

E I :

compound I concentration at time t (mM)

E II :

compound II concentration at time t (mM)

E III :

compound III concentration at time t (mM)

[H2O2]:

hydrogen peroxide concentration at time t (mM)

[PhO]:

phenol concentration at time t (mM)

[Am–NH2]:

4-aminoantipyrine concentration at time t (mM)

[PhO°]:

phenol radical concentration at time t (mM)

[Am–NH°]:

4-aminoantipyrine radical concentration at time t (mM)

[Am–NH–OPh]:

intermediate concentration of the dye product at time t (mM)

[Dye]:

antipyrilquinoneimine dye product concentration at time t (mM)

k I :

reaction rate constant with index i=1...8,−4,−7, a, b, app (1st order = s−1 and 2nd order = mM−1 s−1)

T :

time of reaction (s)

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Acknowledgements

R. H. Carvalho and V. Vojinović acknowledge the PhD grants (BD/13416/2003 POCI 2010 and SFRH/BD/5495/2001) from Fundação para a Ciência e Tecnologia (FCT).

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Authors and Affiliations

  1. Centro de Engenharia Biológica e Química, Departmento Engenharia Química, Instituto Superior Técnico, Av. Rovisco Pais, 1049-001, Lisbon, Portugal

    R. H. Carvalho, F. Lemos, M. A. N. D. A. Lemos, V. Vojinović, L. P. Fonseca & J. M. S. Cabral

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  1. R. H. Carvalho
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  2. F. Lemos
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  3. M. A. N. D. A. Lemos
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  4. V. Vojinović
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  5. L. P. Fonseca
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  6. J. M. S. Cabral
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Correspondence to F. Lemos.

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Carvalho, R.H., Lemos, F., Lemos, M.A.N.D.A. et al. Kinetic modelling of phenol co-oxidation using horseradish peroxidase. Bioprocess Biosyst Eng 29, 99–108 (2006). https://doi.org/10.1007/s00449-006-0057-0

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  • DOI: https://doi.org/10.1007/s00449-006-0057-0

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