Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals.
The octanol-air partition coefficient (KOA) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of KOAis costly, time-consuming and sometimes limited by the availability of authentic chemical standards for the compounds to be determined, it becomes necessary to develop credible predictive models for KOA. In this study, a polyparameter linear free energy relationship (pp-LFER) model for predicting KOAat 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log KOAvalues for 367 chemicals at different temperatures (263.15-323.15 K), and were evaluated with the OECD guidelines on QSAR model validation and applicability domain description. Statistical results show that both models are well-fitted, robust and have good predictive capabilities. Particularly, the pp-LFER model shows a strong predictive ability for polyfluoroalkyl substances and organosilicon compounds, and the pp-LFER-T model maintains a high predictive accuracy within a wide temperature range (263.15-323.15 K).
Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China. jwchen@dlut.edu.cn.
Xiaochen
http://orcid.org/0000-0002-5391-6288
X
Jin
Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China. jwchen@dlut.edu.cn.
Zhiqiang
Z
Fu
Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China. jwchen@dlut.edu.cn.
Xuehua
http://orcid.org/0000-0003-3924-0987
X
Li
Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China. jwchen@dlut.edu.cn.
Jingwen
http://orcid.org/0000-0002-5756-3336
J
Chen
D004785:Environmental Pollutants / Q000737:chemistry*; D008962:Models, Theoretical; D000442:Octanols / Q000737:chemistry*; D013696:Temperature; D014867:Water / Q000737:chemistry*
D004785:Environmental Pollutants; D000442:Octanols; D014867:Water