DOI: 10.1016/j.atmosenv.2013.12.036
Scopus记录号: 2-s2.0-84892849491
论文题名: Predicting enthalpy of vaporization for persistent organic pollutants with quantitative structure-property relationship (QSPR) incorporating the influence of temperature on volatility
作者: Sosnowska A ; , Barycki M ; , Jagiello K ; , Haranczyk M ; , Gajewicz A ; , Kawai T ; , Suzuki N ; , Puzyn T
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2014
卷: 87 起始页码: 10
结束页码: 18
语种: 英语
英文关键词: Enthalpy of vaporization
; Persistent Organic Pollutants
; QSPR
; Quantum-mechanical descriptors
; Temperature dependence
Scopus关键词: Descriptors
; Enthalpy of vaporization
; Persistent organic pollutant (POP)
; QSPR
; Temperature dependence
; Enthalpy
; Forecasting
; Linear regression
; Naphthalene
; Polychlorinated biphenyls
; Risk assessment
; Vaporization
; Vapors
; Organic pollutants
; benzene derivative
; diphenyl ether derivative
; naphthalene derivative
; polybrominated biphenyl
; polybrominated dibenzodioxin
; polybrominated dibenzofuran
; polybrominated diphenyl ether
; polychlorinated biphenyl derivative
; polychlorinated dibenzodioxin
; polychlorinated dibenzofuran
; atmospheric pollution
; enthalpy
; organic pollutant
; prediction
; quantitative analysis
; quantum mechanics
; regression analysis
; risk assessment
; thermodynamics
; vapor pressure
; vaporization
; volatile organic compound
; arithmetic
; article
; chemical modification
; chemical parameters
; controlled study
; enthalpy
; molecular model
; pollutant
; priority journal
; quantitative structure property relation
; temperature
; temperature dependence
; vapor pressure
; vaporization
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: Enthalpy of vaporization (δHvap) is a thermodynamic property associated with the dispersal of Persistent Organic Pollutants (POPs) in the environment. Common problem in the environmental risk assessment studies is the lack of experimentally measured δHvap data. This problem can be solved by employing computational techniques, including QSPR (Quantitative Structure-Property Relationship) modelling to predict properties of interest. Majority of the published QSPR models can be applied to predict the enthalpy of vaporization of compounds from only one, particular group of POPs (i.e., polychlorinated biphenyls, PCBs). We have developed a more general QSPR model to estimate the δHvap values for 1436 polychlorinated and polybrominated benzenes, biphenyls, dibenzo-p-dioxins, dibenzofurans, diphenyl ethers, and naphthalenes. The QSPR model developed with Multiple Linear Regression analysis was characterized by satisfactory goodness-of-fit, robustness and the external predictive performance (R2=0.888, QCV2=0.878, QExt2=0.842, RMSEC=5.11, RMSECV=5.34, RMSEP=5.74). Moreover, we quantified the temperature dependencies of vapour pressure for twelve groups of POPs based on the predictions at six different temperatures (logPL(T)). In addition, we found a simple arithmetic relationship between the logarithmic values of vapour pressure in pairs of chloro- and bromo-analogues. By employing this relationship it is possible to estimate logPL(T) for any brominated POP at any temperature utilizing only the logPL(T) value for its chlorinated analogues. © 2014 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/80727
Appears in Collections: 气候变化事实与影响
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作者单位: Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland; Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F-1650, Berkeley, CA 94720-8139, United States; National Institute for Environmental Studies, Research Center for Environmental Risk, Exposure Assessment Research Section, 16-2 Onogawa, Tsukuba, Ibaraki 305-8506, Japan
Recommended Citation:
Sosnowska A,, Barycki M,, Jagiello K,et al. Predicting enthalpy of vaporization for persistent organic pollutants with quantitative structure-property relationship (QSPR) incorporating the influence of temperature on volatility[J]. Atmospheric Environment,2014-01-01,87