title: Proposed alternative phase ratio variation method for the calculation of liquid-vapour partition coefficients of volatiles.
abstract: The phase ratio variation PRV method is a classical way to determine the partition coefficients of volatile compounds between their solution and vapour phases in a variety of circumstances. However, some results obtained by this method can be disappointing. A new PRV equation in which the initial liquid-phase solute concentration is replaced by the liquid-phase solute concentration at equilibrium is proposed. This proposed PRV equation is a second-order polynomial equation. To thoroughly examine the possible modes of calculation, noisy dummy data were generated using both the classical, first-order PRV model (PRV(1)) and the proposed, second-order model (PRV(2)). Thus, pseudo-data obtained from simulations were compared to published experimental data. We observed that the second-order model, PRV(2), produces a lower variability, allowing improved K precision. Moreover, the obtained K(PRV(2)) values are very close to those obtained by classical equilibrium headspace analysis (EHSA). The PRV(2) model we propose responds to the demand for a simple, reliable method and is a useful alternative for the calculation of liquid-vapour partition coefficients.
authors.affiliation: CNRS, UMR6265 Centre des Sciences du Goût et de l'Alimentation, F-21000 Dijon, France. Anne.Tromelin@dijon.inra.fr
authors.forename: Anne
authors.initials: A
authors.lastname: Tromelin
authors.forename: Charfedinne
authors.initials: C
authors.lastname: Ayed
authors.forename: Samuel
authors.initials: S
authors.lastname: Lubbers
authors.forename: Sandy
authors.initials: S
authors.lastname: Pagès-Hélary
authors.forename: Isabelle
authors.initials: I
authors.lastname: Andriot
authors.forename: Elisabeth
authors.initials: E
authors.lastname: Guichard
mesh_terms: D005740:Gases / Q000737:chemistry; D008962:Models, Theoretical; D014835:Volatilization; D014867:Water / Q000737:chemistry
chemical_list: D005740:Gases; D014867:Water