| 应用遗传算法建立云杉针叶表面PCDD/Fs光解半衰期的预测模型 |
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| 引用本文： | 牛军峰,余刚,韩文亚.应用遗传算法建立云杉针叶表面PCDD/Fs光解半衰期的预测模型[J].环境科学,2005,26(2):28-33. |
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| 作者姓名： | 牛军峰 余刚 韩文亚 |
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| 作者单位： | 清华大学环境科学与工程系持久性有机污染物研究中心,北京,100084;清华大学环境科学与工程系持久性有机污染物研究中心,北京,100084;清华大学环境科学与工程系持久性有机污染物研究中心,北京,100084 |
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| 基金项目： | 国家自然科学基金资助项目(50238020);中国博士后科学基金资助项目[中博基(2003)03] |
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| 摘 要： | 采用量子化学PM3算法计算PCDD/Fs的量子化学参数,应用遗传算法(Genetic Algorithm, GA)对所建模型中的变量进行筛选,建立了能预测吸附到云杉Picea abies (L.) Karst.]针叶表面的PCDD/Fs光解半衰期(t1/2)的定量结构-性质关系(QSPR)模型,认为影响PCDD/Fs光解速率的主要因素是分子最高占据轨道能(EHOMO)、前线分子轨道能量差(ELUMO-EHOMO)和平均极化率(α).随着EHOMO和α的增大;其lg t1/2值增大,PCDD/Fs的lg t1/2值与其(ELUMO-EHOMO)值呈抛物线关系,当ELUMO-EHOMO＝7.847时,lg t1/2有最小值;当ELUMO-EHOMO≤7.847时,lg t1/2值随着ELUMO-EHOMO的增大而减小;当ELUMO-EHOMO≥7.847时,lg t1/2值随着ELUMO-EHOMO的增大而增大.
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| 关 键 词： | 遗传算法 PCDD/Fs 定量结构-性质关系(QSPR) 量子化学参数 |
| 文章编号： | 0250-3301(2005)02-0028-06 |
| 收稿时间： | 2004/3/23 0:00:00 |
| 修稿时间： | 2004/4/28 0:00:00 |
Prediction of Photolysis Half-Lives of PCDD/Fs Adsorbed on Spruce Needles Optimized by Genetic Algorithm |
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| NIU Jun-feng,YU Gang and HAN Wen-ya.Prediction of Photolysis Half-Lives of PCDD/Fs Adsorbed on Spruce Needles Optimized by Genetic Algorithm[J].Chinese Journal of Environmental Science,2005,26(2):28-33. |
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| Authors: | NIU Jun-feng YU Gang and HAN Wen-ya |
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| Institution: | Research Center for Persistent Organic Pollutants, Department of Environmental Science and Engineering, Tsinghua University, Beijing 100084, China. |
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| Abstract: | Adopting quantum chemical parameters of PCDD/Fs computed with quantum chemical PM3 algorithm, quantitative structure-property relationship (QSPR) model, which could predict photolysis half-life (t1/2) of PCDD/Fs adsorbed to spruce Picea abies (L.) Karst.] needle surfaces, is established using genetic algorithm (GA) algorithm. It is considered that the main factors affecting lg t1/2 of PCDD/Fs are the energy of the highest occupied molecular orbital (EHOMO), ELUMO - EHOMO and average molecular polarizability (alpha). The lg t1/2 values increase with the increasing of EHOMO and a. The relationship between the lg t1/2 values and ELUMO - EHOMO is a parabolic curve. The lg t1/2 values increase with the increasing of ELUMO - EHOMO when ELUMO - EHOMO > or = 7.847 and decrease with the increasing of when ELUMO - EHOMO < or = 7.847. |
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