John Wiley & Sons, Ltd.

A fugacity‐based toxicokinetic model for narcotic organic chemicals in fish

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A novel dynamic fugacity‐based model is described, developed, and tested that simulates the uptake of narcotic organic chemicals in fish from water as occurs in aquatic bioconcentration and toxicity tests. The physiologically‐based toxicokinetic (PBTK) model treats the time‐course of chemical distribution in 4 compartments (tissue groups) in the fish including the liver in which biotransformation may occur. In addition to calculating bioconcentration and toxicokinetics, five possible toxic endpoints are defined corresponding to chemical concentration, fugacity or activity reaching a critical value that causes 50% mortality. The mathematical description of multicompartment uptake is simplified by expressing the equations in the fugacity format. The model is parameterised and tested against reported empirical data for the bioconcentration of pentachloroethane in rainbow trout and for uptake and mortality from aquatic exposures to naphthalene and 1, 2, 4 trichlorobenzene in fathead minnows. Model performance is evaluated and it is concluded that with suitable parameterization it has potential for application for assessment of both bioconcentration and for toxicity expressed as median lethal concentrations (LC50), critical body residues (CBRs), and chemical activity as a function of time‐to‐death. This article is protected by copyright. All rights reserved

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