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Real-time measurements of the differences in inhaled and exhaled, unlabeled and fully deuterated acetone concentration levels, at rest and during exercise, have been conducted using proton transfer reaction mass spectrometry. A novel approach to continuously differentiate between the inhaled and exhaled breath acetone concentration signals is used. This leads to unprecedented fine grained data of inhaled and exhaled concentrations. The experimental results obtained are compared with those predicted using a simple three compartment model that theoretically describes the influence of inhaled concentrations on exhaled breath concentrations for volatile organic compounds with high blood:air partition coefficients, and hence is appropriate for acetone. An agreement between the predicted and observed concentrations is obtained. Our results highlight that the influence of the upper airways cannot be neglected for volatiles with high blood:air partition coefficients, i.e. highly water soluble volatiles.
Blood flow and ventilatory flow strongly influence the concentrations of volatile organic compounds (VOCs) in exhaled breath. The physicochemical properties of a compound (e.g., water solubility) additionally determine if the concentration of the compound in breath reflects the alveolar concentration, the concentration in the upper airways, or a mixture of both. Mathematical modeling based on mass balance equations helps to understand how measured breath concentrations are related to their corresponding blood concentrations and physiological parameters, such as metabolic rates and endogenous production rates. In addition, the influence of inhaled compounds on their exhaled concentrations can be quantified and appropriate correction formulas can be derived. Isoprene and acetone, two endogenous VOCs with very different water solubility, have been modeled to explain the essential features of their behavior in breath. This chapter introduces the theory of physiological modeling of exhaled VOCs, with examples of isoprene and acetone.