Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals

作者：Jin, Xiaochen; Fu, Zhiqiang; Li, Xuehua; Chen, Jingwen^*

来源：Environmental Science: Processes and Impacts , 2017, 19(3): 300-306.

DOI：10.1039/c6em00626d

• SEMIVOLATILE ORGANIC-COMPOUNDS
• POLYBROMINATED DIPHENYL ETHERS
• POLYCYCLIC AROMATIC-HYDROCARBONS
• CHROMATOGRAPHIC RETENTION TIMES
• LFER SUBSTANCE DESCRIPTORS
• LIQUID-VAPOR PRESSURES
• POLYCHLORINATED-BIPHENYLS
• K-OA
• ORGANOCHLORINE PESTICIDES
• FLUOROTELOMER ALCOHOLS

The octanol-air partition coefficient (K-OA) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of KOA is 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 KOA at 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log KOA values 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).

• 出版日期2017-3-1
• 单位大连理工大学