title: Distribution of Organophosphate Esters between the Gas and Particle Phase-Model Predictions vs Measured Data.
abstract: Gas-particle partitioning is one of the key factors that affect the environmental fate of semivolatile organic chemicals. Many organophosphate esters (OPEs) have been reported to primarily partition to particles in the atmosphere. However, because of the wide range of their physicochemical properties, it is unlikely that OPEs are mainly in the particle phase "as a class". We compared gas-particle partitioning predictions for 32 OPEs made by the commonly used OECD POV and LRTP Screening Tool ("the Tool") with the partitioning models of Junge-Pankow (J-P) and Harner-Bidleman (H-B), as well as recently measured data on OPE gas-particle partitioning. The results indicate that half of the tested OPEs partition into the gas phase. Partitioning into the gas phase seems to be determined by an octanol-air partition coefficient (log KOA) < 10 and a subcooled liquid vapor pressure (log PL) > -5 (PL in Pa), as well as the total suspended particle concentration (TSP) in the sampling area. The uncertainty of the physicochemical property data of the OPEs did not change this estimate. Furthermore, the predictions by the Tool, J-P- and H-B-models agreed with recently measured OPE gas-particle partitioning.
authors.affiliation: Leuphana University Lüneburg , Institute of Sustainable and Environmental Chemistry, Scharnhorststraße 1, 21335 Lüneburg, Germany.|University of Toronto , Department of Earth Sciences, 22 Russell Street, Toronto, Ontario, Canada M5S 3B1.|Centre for Environment, Fisheries and Aquaculture Science (Cefas), Lowestoft, Suffolk NR33 0HT, United Kingdom.
authors.forename: Roxana
authors.initials: R
authors.lastname: Sühring
authors.affiliation: Leuphana University Lüneburg , Institute of Sustainable and Environmental Chemistry, Scharnhorststraße 1, 21335 Lüneburg, Germany.|Helmholtz-Zentrum Geesthacht, Centre for Materials and Coastal Research, Institute of Coastal Research, Department for Environmental Chemistry, Max-Planck-Strasse 1, 21502 Geesthacht, Germany.
authors.forename: Hendrik
authors.initials: H
authors.lastname: Wolschke
authors.affiliation: University of Toronto , Department of Earth Sciences, 22 Russell Street, Toronto, Ontario, Canada M5S 3B1.
authors.forename: Miriam L
authors.initials: ML
authors.lastname: Diamond
authors.affiliation: Air Quality Processes Research Section, Environment and Climate Change Canada, Egbert, Ontario, Canada L0L 1N0.
authors.forename: Liisa M
authors.initials: LM
authors.lastname: Jantunen
authors.affiliation: Leuphana University Lüneburg , Institute of Sustainable and Environmental Chemistry, Scharnhorststraße 1, 21335 Lüneburg, Germany.|Institute for Chemical and Bioengineering, ETH Zürich , 8093 Zürich, Switzerland.|RECETOX, Masaryk University , 625 00 Brno, Czech Republic.
authors.forename: Martin
authors.initials: M
authors.lastname: Scheringer
mesh_terms: D000393:Air Pollutants; D001272:Atmosphere / Q000737:chemistry; D004952:Esters; D008962:Models, Theoretical; D010755:Organophosphates
chemical_list: D000393:Air Pollutants; D004952:Esters; D010755:Organophosphates