Development of novel experimental and modelled low density polyethylene (LDPE)-water partition coefficients for a range of hydrophobic organic compounds

doi:10.1016/j.envpol.2021.118223

CORC > 兰州理工大学 > 兰州理工大学

	Development of novel experimental and modelled low density polyethylene (LDPE)-water partition coefficients for a range of hydrophobic organic compounds
	Zhu, Tengyi 3; W., Chen ; C.T., Jafvert ; D., Fu ; H., Cheng ; M., Chen ; Y., Wang
刊名	Environmental Pollution
	2021-12-15
卷号	291
关键词	Hydrophobicity Micelles Nonionic surfactants Reliability analysis Solubility Aqueous phasis Hydrophobic organic compound In-silico models Low density polyethylene-water partition coefficient Measured values Micelle-water partition coefficient Polymer phase W-value Water partition coefficients
ISSN号	02697491
DOI	10.1016/j.envpol.2021.118223
英文摘要	Knowledge about partitioning constants of hydrophobic organic compounds (HOCs) between the polymer and aqueous phases is critical for assessing chemical environmental fate and transport. The conventional experimental method is characterized by large discrepancies in the measured values due to the limited water solubility of HOCs and other associated issues. In the current work, a novel three-phase partitioning system was evaluated to determine accurate low-density polyethylene (LDPE)-water partition coefficients (KPE-w). By adding sufficient surfactant (Brij 30) to form the micellar pseudo-phase within the polymer/water system, the KPE-w values were obtained from a combination of two experimentally measured values, that is, the micelle-water partition coefficient (Kmic-w) and the LDPE-micelle partition coefficient (KPE-mic). The method presented here is capable of shortening the equilibration time to half a month, and avoiding defects of the traditional method with respect to directly measured aqueous phase concentrations. Herein, the KPE-w values were determined for HOCs with little errors. Meanwhile, based on the 120 experimental KPE-w data, several in silico models were also developed as valid extrapolation tools to estimate missing or uncertain values. Analysis of the underlying solubility interactions in the nonionic surfactant micelles were investigated, providing additional support for the reliability of the proposed method. © 2021 Elsevier Ltd
WOS研究方向	Environmental Sciences & Ecology
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000704471600006
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/151129]
专题	兰州理工大学
作者单位	1.Lyles School of Civil Engineering, and Environmental & Ecological Engineering, Purdue University, West Lafayette; IN; 47907, United States; 2.School of Civil Engineering, Lanzhou University of Technology, 287 Langongping, Lanzhou; 730050, China 3.School of Environmental Science and Engineering, Yangzhou University, Yangzhou; Jiangsu; 225127, China; 4.School of Civil Engineering, Southeast University, Nanjing; 210096, China;
推荐引用方式 GB/T 7714	Zhu, Tengyi,W., Chen,C.T., Jafvert,et al. Development of novel experimental and modelled low density polyethylene (LDPE)-water partition coefficients for a range of hydrophobic organic compounds[J]. Environmental Pollution,2021,291.
APA	Zhu, Tengyi.,W., Chen.,C.T., Jafvert.,D., Fu.,H., Cheng.,...&Y., Wang.(2021).Development of novel experimental and modelled low density polyethylene (LDPE)-water partition coefficients for a range of hydrophobic organic compounds.Environmental Pollution,291.
MLA	Zhu, Tengyi,et al."Development of novel experimental and modelled low density polyethylene (LDPE)-water partition coefficients for a range of hydrophobic organic compounds".Environmental Pollution 291(2021).