Distribution of Organophosphate Esters between the Gas and Particle Phase-Model Predictions vs Measured Data
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In: Environmental Science & Technology, Vol. 50, No. 13, 05.07.2016, p. 6644-6651.
Research output: Journal contributions › Journal articles › Research › peer-review
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TY - JOUR
T1 - Distribution of Organophosphate Esters between the Gas and Particle Phase-Model Predictions vs Measured Data
AU - Sühring, Roxana
AU - Wolschke, Hendrik
AU - Diamond, Miriam L.
AU - Jantunen, Liisa M.
AU - Scheringer, Martin
PY - 2016/7/5
Y1 - 2016/7/5
N2 - 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.
AB - 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.
KW - Chemistry
KW - Esters
KW - Forecasting
KW - Organic chemicals
KW - Uncertainty analysis
KW - Environmental fate
KW - Gas-particle partitioning
KW - Octanol air-partition
KW - Organophosphate esters
KW - Physicochemical property
KW - Sampling areas
KW - Subcooled liquid
KW - Total suspended particles
UR - http://www.scopus.com/inward/record.url?scp=84978993746&partnerID=8YFLogxK
U2 - 10.1021/acs.est.6b00199
DO - 10.1021/acs.est.6b00199
M3 - Journal articles
C2 - 27144674
AN - SCOPUS:84978993746
VL - 50
SP - 6644
EP - 6651
JO - Environmental Science & Technology
JF - Environmental Science & Technology
SN - 0013-936X
IS - 13
ER -