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Computational Approaches for Predicting Nonlinear Interactions of Chemical Mixtures in Biological Systems

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Final rept. 1 Feb 2007-30 Nov 2009

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The overarching goal of this work was to develop a computational modeling approach for predicting uptake of inhaled hydrocarbon HC aerosols and vapors from petroleum-based and synthetic hydrocarbon mixtures. Using a novel approach for measurement of aerosolized HC uptake and distribution that was developed for n-tetradecane, and data collected from exposure to HC mixtures and jet fuels, physiologically-based pharmacokinetic PBPK models were developed for aliphatic and aromatic jet fuel constituents, or markers. Published vapor exposure models were also modified to describe deposition and uptake of aerosols. The remaining fuel mass was divided into lumps of unspeciated constituents. Three lump models were constructed an aromatic constituent lump, a mid-range aliphatic lump, and a high molecular weight aliphatic lump. Competitive inhibition of metabolism was assumed to occur with 2 of three lumps and most of the marker hydrocarbons. The PBPK fuel model can account for exposure to vapor-only and aerosolvapor fuel atmospheres. This model is the first jet fuel model that can be used for dose response analyses and in risk assessment. Additionally, partition coefficients were determined in vitro for a series of C9 isomers found in HC mixtures, and for additional aromatics in neat or aerosolized jet fuel for use in future HC models.

Subject Categories:

  • Aircraft
  • Medicine and Medical Research
  • Fuels
  • Anatomy and Physiology
  • Pharmacology

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