title: A fugacity-based toxicokinetic model for narcotic organic chemicals in fish.
abstract: 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 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, 5 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 parameterized 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 toxicity expressed as median lethal concentrations, critical body residues, and chemical activity as a function of time to death.
authors.affiliation: Chemical Properties Research Group, Department of Chemistry, Trent University, Peterborough, Ontario, Canada.
authors.forename: Alena
authors.initials: A
authors.lastname: Celsie
authors.affiliation: Chemical Properties Research Group, Department of Chemistry, Trent University, Peterborough, Ontario, Canada.|Department of Environmental and Resource Studies, Trent University, Peterborough, Ontario, Canada.
authors.forename: Donald
authors.initials: D
authors.lastname: Mackay
authors.affiliation: Chemical Properties Research Group, Department of Chemistry, Trent University, Peterborough, Ontario, Canada.
authors.forename: J Mark
authors.initials: JM
authors.lastname: Parnis
authors.affiliation: ARC Arnot Research and Consulting, Toronto, Ontario, Canada.|Department of Physical and Environmental Sciences, University of Toronto Scarborough, Toronto, Ontario, Canada.
authors.forename: Jon A
authors.initials: JA
authors.lastname: Arnot
mesh_terms: D000818:Animals; D001711:Biotransformation; D002722:Chlorobenzenes / Q000493:pharmacokinetics* / Q000633:toxicity; D003530:Cyprinidae / Q000378:metabolism*; D004980:Ethane / Q000031:analogs & derivatives* / Q000493:pharmacokinetics / Q000633:toxicity; D006843:Hydrocarbons, Chlorinated / Q000493:pharmacokinetics* / Q000633:toxicity; D008954:Models, Biological; D009281:Naphthalenes / Q000493:pharmacokinetics* / Q000633:toxicity; D009294:Narcotics / Q000493:pharmacokinetics* / Q000633:toxicity; D017686:Oncorhynchus mykiss / Q000378:metabolism*; D014018:Tissue Distribution; D018675:Toxicity Tests; D066007:Toxicokinetics
chemical_list: D002722:Chlorobenzenes; D006843:Hydrocarbons, Chlorinated; D009281:Naphthalenes; D009294:Narcotics; C009947:1,2,4-trichlorobenzene; C031721:naphthalene; D004980:Ethane; C016036:pentachloroethane
keywords: Bioconcentration; Multicompartment; Multimedia modeling; Physiologically based toxicokinetic model; Toxicity