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Predicting the Relative Retention Time (RRT) of Polybrominated Diphenyl Ethers (PBDEs) 被引量:2
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作者 Shu Shen LIU Yan LIU +1 位作者 Da Qiang YIN Lian Sheng WANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2005年第11期1559-1562,共4页
Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the relative retention time (RRT) of polybrominated diphenyl ethers (PBDEs) were predic... Using the molecular electronegativity distance vector descriptors derived directly from the molecular topological structures, the relative retention time (RRT) of polybrominated diphenyl ethers (PBDEs) were predicted. A four-variable regression model (M30) with the correlation coefficient of 0.9816 and the root mean square errors of 0.061 was developed using a training set including 30 PBDEs. The correlation coefficient of 0.9841 and the root mean square errors of 0.054 between the values of RRT predicted by M30 and the RRT observed for 16 external PBDEs show a good predictive potential of M30. The descriptors included in the M30 represent four interactions between four pairs of atom types, i.e., atom -C= and -C=, -C= and 〉C=, 〉C= and 〉C=, -C= and -Br. 展开更多
关键词 Polybrominated diphenyl ethers (pbdes) relative retention time (RRT) molecular electronegativity distance vector (MEDV).
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Role of sorbent surface functionalities and microporosity in 2,2′,4,4′-tetrabromodiphenyl ether sorption onto biochars 被引量:6
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作者 Jia Xin Ruilong Liu +3 位作者 Hubo Fan Meilan Wang Miao Li Xiang Liu 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2013年第7期1368-1378,共11页
The study provides insight into the combined effect of sorbent surface functionalities and microporosity on2,2 ′,4,4 ′-tetrabromodiphenyl ether (BDE-47) sorption onto biochars. A series of biochars prepared underd... The study provides insight into the combined effect of sorbent surface functionalities and microporosity on2,2 ′,4,4 ′-tetrabromodiphenyl ether (BDE-47) sorption onto biochars. A series of biochars prepared underdifferent conditionswere used to test their sorption behaviorswith BDE-47. The extents of sorption behaviorswere parameterized in terms of the single-point adsorption equilibrium constant (Koc ) at three equilibrium concentration (C e ) levels (0.001Sw (solubility), 0.005Sw , and 0.05Sw )whichwasdetermined using the Freundlich model. To elucidate the concentration-dependentdominant mechanisms for BDE-47 sorption onto biochars, K ocwas correlatedwith four major parameters using multiple parameter linear analysis accompaniedwith significance testing. The results indicated that at low concentration (Ce = 0.001Sw ), the surface microporosity term,which represented a pore-filling mechanism, contributed significantly to this relationship,while as concentrationwas increased to higher levels, surface functionality related to surface adsorption began to take thedominant role,whichwas further confirmed by the results of Polanyi-based modeling. Given the above results, adual mode model based on Dubinin-Radushkevich andde Boer-Zwikker equationswas adopted to quantitatively assess the changes of significance of surface adsorption aswell as that of pore fillingwith sorption processdevelopment. In addition, UV spectra of four typical aromatic compoundswhich represented the key structural fragments of biochars before and after interactionswith BDE-47were analyzed todetermine the active functional groups and supply complementary evidence for thedominant interaction force for surface adsorption, based onwhich π-π electron-donor-acceptor interactionwas proposed to contribute greatly to surface adsorption. 展开更多
关键词 biochar polybrominateddiphenyl ethers (pbdes) SORPTION surface functionality MICROPOROSITY
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