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Equilibrium modeling: A pathway to understanding observed perfluorocarboxylic and perfluorosulfonic acid behavior

Authors

  • Eva M. Webster,

    1. Centre for Environmental Modelling and Chemistry, Trent University, Peterborough, Ontario, Canada
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  • David A. Ellis

    Corresponding author
    1. Centre for Environmental Modelling and Chemistry, Trent University, Peterborough, Ontario, Canada
    2. Department of Chemistry, Trent University, Peterborough, Ontario, Canada
    • Centre for Environmental Modelling and Chemistry, Trent University, Peterborough, Ontario, Canada.
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Abstract

Equilibrium distribution models of hydrophobic neutral partitioning of the perfluorinated carboxylic and sulfonic acids were shown, without the need for any physical chemical properties, to successfully predict the sediment–water distribution (DSW) directly from independently measured equilibrium tissue distributions known as the bioconcentration factor (BCF). The constant of proportionality required by the models successfully predicted the correlation between the biotic and abiotic distributions of both sets of chemicals, thus demonstrating the applicability of the assumptions inherent in the models, that is, hydrophobically driven partitioning of the neutral species, and thus the applicability of the models themselves. Colloquially speaking, the models are thus validated as applicable to these chemicals. Subsequent application of the standard equilibrium models showed order of magnitude agreement for 83% of measured BCF values and 88% of measured DSW for the perfluorinated carboxylic acids, confirming the physical chemical properties used. The applicability of the models to perfluorooctane sulfonic acid (PFOSA) was shown by the successful prediction of DSW from BCF. Therefore, the measured DSW and BCF could be used to calculate the octanol–water distribution, DOW, and hence the corresponding pKa:KOW solution set, thus providing independent experimentally based estimates of these properties. For both the perfluorinated carboxylic and sulfonic acids, the existing standard equilibrium models are shown to be applicable. Environ. Toxicol. Chem. 2011;30:2229–2236. © 2011 SETAC

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