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Chemosphere

Title:		Slopes and intercepts from log-log correlations of gas/particle quotient and octanol-air partition coefficient (vapor-pressure) for semi-volatile organic compounds: II. Theoretical predictions vs. monitoring
Author(s):		Qiao LN; Ma WL; Zhang ZF; Liu LY; Song WW; Jia HL; Zhu NZ; Li WL; Macdonald RW; Nikolaev A; Li YF;
Address:		"International Joint Research Center for Persistent Toxic Substances (IJRC-PTS), State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin, 150090, PR China; International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), Polar Academy, Harbin Institute of Technology (PA-HIT), Harbin, 150090, PR China; Heilongjiang Provincial Key Laboratory of Polar Environment and Ecosystem (HPKL-PEE), School of Environment, Harbin Institute of Technology, Harbin, 150090, PR China; Department of Marine Sciences, Marine College, Shandong University, Weihai, 264209, China. International Joint Research Center for Persistent Toxic Substances (IJRC-PTS), State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin, 150090, PR China; International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), Polar Academy, Harbin Institute of Technology (PA-HIT), Harbin, 150090, PR China; Heilongjiang Provincial Key Laboratory of Polar Environment and Ecosystem (HPKL-PEE), School of Environment, Harbin Institute of Technology, Harbin, 150090, PR China. IJRC-PTS, College of Environmental Science and Engineering, Dalian Maritime University, Dalian, PR China. College of Environmental Science and Engineering, Tongji University, Shanghai, 200092, China. Institute of Ocean Sciences, Department of Fisheries and Oceans, P.O. Box 6000, Sidney, BC, V8L 4B2, Canada. Institute of Natural Sciences, North-Eastern Federal University, Russia. International Joint Research Center for Persistent Toxic Substances (IJRC-PTS), State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology, Harbin, 150090, PR China; International Joint Research Center for Arctic Environment and Ecosystem (IJRC-AEE), Polar Academy, Harbin Institute of Technology (PA-HIT), Harbin, 150090, PR China; Heilongjiang Provincial Key Laboratory of Polar Environment and Ecosystem (HPKL-PEE), School of Environment, Harbin Institute of Technology, Harbin, 150090, PR China; Department of Marine Sciences, Marine College, Shandong University, Weihai, 264209, China; IJRC-PTS-NA, Toronto, Ontario, M2N 6X9, Canada. Electronic address: dr_li_yifan@163.com"
Journal Title:		Chemosphere
Year:		2021
Volume:		20201104
Issue:
Page Number:		128860 -
DOI:		10.1016/j.chemosphere.2020.128860
ISSN/ISBN:		1879-1298 (Electronic) 0045-6535 (Linking)
Abstract:		"The logarithm of gas/particle (G/P) partition quotient (logK(P)) has been found to have a linear relationship with logK(OA) (octanol-air partition coefficient) with slope m(o) and intercept b(o) and logP(L) (subcooled liquid vapor pressure) with slope m(p) and intercept b(p). In the sister paper of the present work, analytical equations to predict the slope m(o) and intercept b(o) based on logK(OA) and predict the slope m(p) and intercept b(p) based on logP(L) are developed using steady state theory. In this work, the equations are evaluated using world-wide monitoring data (262 pairs for m(o) and b(o) values and 292 pairs for m(p) and b(p) values produced from more than 10,000 monitiring data worldwide) for selected seven groups of semi-volatile organic compounds (SVOCs), including polybrominated diphenyl ethers (PBDEs), polychlorinated dibenzo-p-dioxins and polychorinated dibenzofurans (PCDD/Fs), polyclorinated biphenyl (PCBs), polycyclic aromatic hydrocarbons (PAHs), polychlorinated naphthalenes (PCNs), organochlorinated pesticides (OCPs), novel brominated flame retardants (NBFRs), and other selected halogenated flame retardants. The slopes and intercepts predicted by the steady state equations reproduce the trends observed in monitoring regression results for the seven SVOC groups, with 44.4% of the variation of monitoring m(o) values accounted for by logK(OA) and 48.2% of the variation of monitoring m(p) values accounted for by logP(L). Theoretically, the values of m(o) can be any value between 0 and 1 dependent on the values of K(OA), and are not constrained to 1 as in equilibrium theory. Likewise, the values of m(p) can be any value between 0 and -1 dependent on the values of P(L), and not constrained to -1 predicted by the equilibrium theory. The influence of sampling artifacts on the G/P partitioning of SVOCs has most likely been overemphasized by the equilibrium theory. Thus, the equilibrium approach should be abandoned in favor of the steady state approach for calculating the G/P partition quotients for SVOCs with high K(OA) values (>10(11.38)) or low P(L) values (<10(-4.92))"
Keywords:		*Air Pollutants/analysis Dibenzofurans Environmental Monitoring Halogenated Diphenyl Ethers/analysis Octanols *Polychlorinated Dibenzodioxins Vapor Pressure *Volatile Organic Compounds/analysis Gas/particle partition Intercept SVOCs Slope Steady state;
Notes:		"MedlineQiao, Li-Na Ma, Wan-Li Zhang, Zi-Feng Liu, Li-Yan Song, Wei-Wei Jia, Hong-Liang Zhu, Ning-Zheng Li, Wen-Long Macdonald, Robie W Nikolaev, Anatoly Li, Yi-Fan eng England 2020/11/22 Chemosphere. 2021 Jun; 273:128860. doi: 10.1016/j.chemosphere.2020.128860. Epub 2020 Nov 4"