title: Approaches for estimating PUF-air partitions coefficient for semi-volatile organic compounds: A critical comparison.
abstract: Partition coefficients between polyurethane foam (PUF) and air (KPUF-Air) are important when using PUF as a passive air sampler for semi-volatile organic compounds (SVOCs) and when considering the fate of SVOCs indoors where PUF is a common material. Here, KPUF-Airfor selected SVOCs was estimated using published methods, since measured data are unavailable for most of these compounds. Estimates of KPUF-Airwere within one order of magnitude for SVOCs having values of log octanol-air partition coefficient (KOA) of 5, but differed by nearly three orders of magnitude for SVOCs with log KOAof 12. Of all the methods, the correlation developed using experimental measurements gave the lowest estimates for the high KOAcompounds, likely because the compounds did not reach equilibrium throughout the PUF sample. The surface area/volume ratio of the PUF sample was shown to influence the observed correlation, a reflection of the equilibration status of the PUF. For quantitative comparison, the poly parameter linear free energy relationship (pp-LFER) model of Kamprad and Goss (2007) was used here as a "surrogate" standard. The correlations developed with vapor pressure and KOAproduced estimates that were closest to those obtained using the pp-LFER model. COSMO-RS theory, in which intimate and unimpeded contact is assumed between the compound in air and PUF molecules, gave lower estimates for low KOAcompounds, but good average agreement for high KOAcompounds. When used in modeling applications, the selection of the method for estimating KPUF-Airshould reflect the configuration of the products containing PUF and the model assumptions regarding compound homogeneity within the PUF.
authors: Department of Physical & Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail Toronto, Ontario M1C 1A4, Canada. Electronic address: joe.okeme@mail.utoronto.ca.
authors: Joseph O
authors: JO
authors: Okeme
authors: Department of Earth Sciences, University of Toronto, 22 Russell St. Toronto, Ontario M5S 3B1, Canada. Electronic address: ewebster@trentu.ca.
authors: Eva M
authors: EM
authors: Webster
authors: Chemical Properties Research Group, Department of Chemistry, Trent University, Peterborough, Ontario K9L 0G2, Canada. Electronic address: mparnis@trentu.ca.
authors: J Mark
authors: JM
authors: Parnis
authors: Department of Earth Sciences, University of Toronto, 22 Russell St. Toronto, Ontario M5S 3B1, Canada; Department of Physical & Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail Toronto, Ontario M1C 1A4, Canada. Electronic address: miriam.diamond@utoronto.ca.
authors: Miriam L
authors: ML
authors: Diamond
mesh_terms: D000393:Air Pollutants / Q000032:analysis*; D000465:Algorithms; D002713:Chlorine / Q000032:analysis; D004784:Environmental Monitoring / Q000379:methods*; D005740:Gases; D006838:Hydrocarbons / Q000032:analysis; D006860:Hydrogen Bonding; D016014:Linear Models; D008962:Models, Theoretical; D000442:Octanols / Q000032:analysis; D010575:Pesticides / Q000032:analysis; D011078:Polychlorinated Biphenyls / Q000032:analysis; D011140:Polyurethanes / Q000032:analysis*; D011312:Pressure; D055549:Volatile Organic Compounds / Q000032:analysis*
chemical_list: D000393:Air Pollutants; D005740:Gases; D006838:Hydrocarbons; D000442:Octanols; D010575:Pesticides; D011140:Polyurethanes; D055549:Volatile Organic Compounds; D002713:Chlorine; C028279:polyurethane foam; D011078:Polychlorinated Biphenyls
keywords: COSMO-RS; Estimation methods; Indoor air; K(OA); PBDEs; PCBs; PUF-air partition coefficient; Polyurethane foam; SVOCs