| Title: | Estimating subcooled liquid vapor pressures and octanol-air partition coefficients of polybrominated diphenyl ethers and their temperature dependence |
| Author(s): | Yang M; Li YF; Qiao LN; Zhang XM; |
| Address: | "Dalian Environmental Monitoring Center, Dalian, PR China; IJRC-PTS, Dalian Maritime University, Dalian, PR China. International Joint Research Center for Persistent Toxic Substances (IJRC-PTS)/International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), State Key Laboratory of Urban Water Resource and Environment, School of Environment, Harbin Institute of Technology, Harbin 150090, PR China; IJRC-PTS, Dalian Maritime University, Dalian, PR China; IJRC-PTS-NA & IJRC-AEE-NA, Toronto, Ontario M2N 6X9, Canada. Electronic address: dr_li_yifan@163.com. International Joint Research Center for Persistent Toxic Substances (IJRC-PTS)/International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), State Key Laboratory of Urban Water Resource and Environment, School of Environment, Harbin Institute of Technology, Harbin 150090, PR China. IJRC-PTS-NA & IJRC-AEE-NA, Toronto, Ontario M2N 6X9, Canada" |
| DOI: | 10.1016/j.scitotenv.2018.02.054 |
| ISSN/ISBN: | 1879-1026 (Electronic) 0048-9697 (Linking) |
| Abstract: | "Both subcooled liquid vapor pressure (P(L)) and octanol-air partition coefficient (K(OA)) are widely used as descriptors to predict gas-particle partitioning behavior of semi-volatile organic compounds (SVOCs), such as polybrominated diphenyl ethers (PBDEs). These two descriptors are functions of temperature, which are expressed as the Clausius-Clapeyron equations with the coefficients A(L) and B(L) for P(L) (log P(L)=A(L)+B(L)/T) and A(O) and B(O) for K(OA) (log K(OA)=A(O)+B(O)/T), where T is temperature in K. In this study, a simple equation to relate log K(OA) and log P(L) (log K(OA)=-log P(L)+6.46) was derived, which also links the coefficients of A(L) &B(L) and A(O) &B(O). Regression analysis of published data of internal energy DeltaU(OA) for 22 PBDE congeners with their mole mass was made, leading a regression equation to calculate the internal energy for all 209 PBDE congeners. Three datasets of log K(OA) at 25 degrees C for all 209 PBDE congeners were evaluated; the one with the best match with experimentally measurements was selected. Using the datasets and equations described above, we calculated the values of Clausius-Clapeyron coefficients A(O) &B(O) and A(L) &B(L) for all 209 PBDE congeners at the following steps. First, B(O) was computed using the values of DeltaU(OA). Next, we calculated the values of A(O) using the values of B(O) and the values of log K(OA) at 25 degrees C. Finally, the values of the parameter A(L) and B(L) were determined for all 209 PBDE congeners. Results are in consistent with data available in the literature and the accuracy of the data were also evaluated. With these Clausius-Clapeyron coefficients, the values of P(L) and K(OA) at any environmentally relevant temperature can be calculated for all 209 PBDE congeners, and thus provides a quick reference for environmental monitoring and modeling of PBDEs" |
| Keywords: | Clausius-Clapeyron coefficients Gas/particle partitioning Octanol-air partition coefficient (K(OA)) PBDEs Subcooled liquid vapor pressure (P(L)); |
| Notes: | "PubMed-not-MEDLINEYang, Meng Li, Yi-Fan Qiao, Li-Na Zhang, Xian-Ming eng Netherlands 2018/02/15 Sci Total Environ. 2018 Jul 1; 628-629:329-337. doi: 10.1016/j.scitotenv.2018.02.054. Epub 2018 Feb 13" |
