Study on the QSAR of Biiodegradationh Toxicol of Nitrobenzene Derivatives with Their FMO Potential Charge Density Energies S_(Ei)~ (HO)

Chin. J. Org. Chem. ›› 2003, Vol. 23 ›› Issue (7): 705-709. Previous Articles Next Articles

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

周文富;孙贺琦

三明高等专科学校化学与生物工程系

发布日期:2003-07-25

Study on the QSAR of Biiodegradationh Toxicol of Nitrobenzene Derivatives with Their FMO Potential Charge Density Energies S_(Ei)~ (HO)

Zhou Wenfu;Sun Heqi

Department of Chemistry and Biology, Sanmin College;Department of Mathematics, Sanmin College

Published:2003-07-25

Abstract

Sixty-four FMO potential charge density energies S? were calculated by the simplified quantum chemical method. The new biological toxic evaluation equation, - lg LC50 = 0.61911og Km + 0.1881S? + 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 SfP and log Kow. The chief factor of biodegradability is that the reaction or complecation of compound with the active site of enzyme.

Key words: NITROBENZENE P, CHARGE DENSITY, TOXICITY, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP

CLC Number:

O621

Cite this article

Zhou Wenfu;Sun Heqi. Study on the QSAR of Biiodegradationh Toxicol of Nitrobenzene Derivatives with Their FMO Potential Charge Density Energies S_(Ei)~ (HO)[J]. Chin. J. Org. Chem., 2003, 23(7): 705-709.

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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

Study on the QSAR of Biiodegradationh Toxicol of Nitrobenzene Derivatives with Their FMO Potential Charge Density Energies S_(Ei)~ (HO)

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