Surface Electrostatic Potentials of Polychlorinated Dibenzo-p-dioxins and Their Applications in the Quantitative Structure-properties Relationships |
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| Authors: | XU Hui-Ying CHAI Shui-Ying WANG Wei |
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| Affiliation: | [1]College of Biology ＆ Environment Engineering,Zhejiang Shuren University, Hangzhou 310015, China [2]Center of Modern Education Technology,Zhejiang Shuren University, Hangzhou 310015, China [3]Zhenhai Environmental Monitoring Station, Ningbo 315200, China |
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| Abstract: | Polychlorinated dibenzo-p-dioxins(PCDDs) are a group of important persistent organic pollutants.They are highly toxic and persistent in environment.In the present study,geometrical optimization and electrostatic potential calculations have been performed for 75 PCDD congeners and dibenzo-p-dioxin(DD) at the HF/6-31G* level of theory.A number of statistically based parameters have been extracted.Linear relationships between vapor pressures(logpL),aqueous solubilities(logSw),n-octanol/water partition coeffici... |
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| Keywords: | QSPR polychlorinated dibenzo-p-dioxin molecular electrostatic potential |
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