| 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 |
| 摘要点击 2373 全文点击 1960 投稿时间：2004-03-23 修订日期：2004-04-28 |
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| 中文关键词 遗传算法 PCDD/Fs 定量结构性质关系(QSPR) 量子化学参数 |
| 英文关键词 genetic algorithm PCDD/Fs QSPR quantum chemical descriptors |
| DOI 10.13227/j.hjkx.20050206 |
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| 中文摘要 |
| 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. |
| 英文摘要 |
| 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 polari-zability (α). The lg t1/2 values increase with the increasing of EHOMO and α. 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≥7.847 and decrease with the increasing of when ELUMO-EHOMO≤7.847. |
