| 硝基苯类化合物的FMO位电荷密度能S_(Ei)~(HO) 与生物毒性的QSAR研究 |
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| 引用本文： | 周文富,孙贺琦. 硝基苯类化合物的FMO位电荷密度能S_(Ei)~(HO) 与生物毒性的QSAR研究[J]. 有机化学, 2003, 0(7) |
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| 作者姓名： | 周文富 孙贺琦 |
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| 作者单位： | 三明高等专科学校化学与生物工程系，三明高等专科学校数学系 三明 365004，三明 365004 |
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| 摘 要： | 应用简易的量化方法计算了20多种硝基苯衍生物中的64个芳环FMO位电荷密度能S_(Ei)~(HO),用回归法建立一个新的生物毒性评价方程,-lgLC_(50)=0.6191log K_(ow)+0.1881S_(Ei)~(HO)+4.0894,应用所得方程,预测有机物的生物毒性,方程对大多数化合物拟和很好。结果表明,所研究的有机物生物毒性同S_(Ei)~(HO)和log K_(ow)密切相关,同化合物与酶的活性点复合或反应是生物中毒的主要因素。
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| 关 键 词： | 硝基苯衍生物 FMO位电荷密度能 QSAR方程 生物毒性 |
Study on the QSAR of Biodegradationh Toxicol of Nitrobenzene Derivatives with Their FMO Potential Charge Density Energies S_Ei~HO |
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| ZHOU,Wen-Fu SUN,He-Qi. Study on the QSAR of Biodegradationh Toxicol of Nitrobenzene Derivatives with Their FMO Potential Charge Density Energies S_Ei~HO[J]. Chinese Journal of Organic Chemistry, 2003, 0(7) |
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| Authors: | ZHOU Wen-Fu SUN He-Qi |
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| Abstract: | Sixty-four FMO potential charge density energies SEiHO were calculated by the simplified quantum chemical method. The new biological toxic evaluation equation, - Ig LC50 = 0.61911og Kow + 0.1881 SEiHO+ 4.0894 was set up by the application of regressive method. The QSAR equations were used to calculate biodegradability and it was found that most compounds fit well. It has been shown that the biodegradability of studied compounds has a close relationship with SEiHO and log Kow. The chief factor of biodegradability is that the reaction or complecation of compound with the active site of enzyme. |
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| Keywords: | nitrobenzene derivative FMO potential charge density energy QSAR equation biodegradation |
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