| Title: | Approaches for estimating PUF-air partitions coefficient for semi-volatile organic compounds: A critical comparison |
| Author(s): | Okeme JO; Webster EM; Parnis JM; Diamond ML; |
| Address: | "Department of Physical & Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail Toronto, Ontario M1C 1A4, Canada. Electronic address: joe.okeme@mail.utoronto.ca. Department of Earth Sciences, University of Toronto, 22 Russell St. Toronto, Ontario M5S 3B1, Canada. Electronic address: ewebster@trentu.ca. Chemical Properties Research Group, Department of Chemistry, Trent University, Peterborough, Ontario K9L 0G2, Canada. Electronic address: mparnis@trentu.ca. 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" |
| DOI: | 10.1016/j.chemosphere.2016.10.001 |
| ISSN/ISBN: | 1879-1298 (Electronic) 0045-6535 (Linking) |
| Abstract: | "Partition coefficients between polyurethane foam (PUF) and air (K(PUF-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, K(PUF-Air) for selected SVOCs was estimated using published methods, since measured data are unavailable for most of these compounds. Estimates of K(PUF-Air) were within one order of magnitude for SVOCs having values of log octanol-air partition coefficient (K(OA)) of 5, but differed by nearly three orders of magnitude for SVOCs with log K(OA) of 12. Of all the methods, the correlation developed using experimental measurements gave the lowest estimates for the high K(OA) compounds, 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 K(OA) produced 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 K(OA) compounds, but good average agreement for high K(OA) compounds. When used in modeling applications, the selection of the method for estimating K(PUF-Air) should reflect the configuration of the products containing PUF and the model assumptions regarding compound homogeneity within the PUF" |
| Keywords: | "Air Pollutants/*analysis Algorithms Chlorine/analysis Environmental Monitoring/*methods Gases Hydrocarbons/analysis Hydrogen Bonding Linear Models Models, Theoretical Octanols/analysis Pesticides/analysis Polychlorinated Biphenyls/analysis Polyurethanes/*;" |
| Notes: | "MedlineOkeme, Joseph O Webster, Eva M Parnis, J Mark Diamond, Miriam L eng Comparative Study England 2016/10/27 Chemosphere. 2017 Feb; 168:199-204. doi: 10.1016/j.chemosphere.2016.10.001. Epub 2016 Oct 23" |
