Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (6): 853-861. Previous Articles     Next Articles

Original Articles

取代芳烃对五种生物急性毒性的QSAR研究

冯长君;李鸣建;陈艳;唐自强   

  1. 徐州教育学院化学系
  • 发布日期:2001-06-15

The acute toxicities of substituted aromatics to five kinds of organisms and QSAR studies

Feng Changjun;Li Mingjian;Chen Yan;Tang Ziqiang   

  • Published:2001-06-15

A novel autocorrelation topological index (1^Q) based on the bioacivity valence (Ai) of atom i and substituent distance index (L) are derived in this paper. The quatitative structure-activity relationships (QSAR) studies are performed with the acute toxicities of 16~30 substituted aromatics (containing substituents such as : F, Cl, Br, I, NO2, OH, NH2,OCH3, CHO, CONH2, COCH3 and alkyl) and 1^Q, L. Their bivariate correlation coefficients for green algae, Scenedsmus obliquus, Rana Japonica tadpoles, Photobacterium phosphoreum, Pimephales are 0.9361, 0.9559, 0.9733, 0.9354, 0.9599 respectively. The estimated results with above QSAR models are all better than the relevant achievements of literatures.

Key words: AROMATIC HYDROCARBON, ENVIRONMENTAL POLLUTION, ACUTE TOXICITY, BIOLOGICAL ACTIVITY, ORGANIC POLLUTANTS, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP

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