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 -