Journal of South China University of Technology (Natural Science Edition) ›› 2007, Vol. 35 ›› Issue (6): 97-100.

• Chemistry & Chemical Engineering • Previous Articles     Next Articles

Quantitative Relationship Between Acute Toxicities of Aromatic Compounds to Aquatic Organisms and Molecular Structures of the Compounds

Qin Zheng-long1  Jiang Zhong-liang2   

  1. 1. Dept. of Chemistry， Xuzhou Normal Univ. , Xuzhou 221116 , Jiangsu， China;2. Dept. of Chemistry , Tongji Univ. , Shanghai 200092 , China
  • Received:2006-06-27 Online:2007-06-25 Published:2007-06-25
  • Contact: 秦正龙(1963-)，男，教授，主要从事物质构效学研究. E-mail:hxxqzl@xznu.edu.cn
  • About author:秦正龙(1963-)，男，教授，主要从事物质构效学研究.
  • Supported by:

    国家自然科学基金资助项目( 29971023 ) ;徐州师范大学自然科学基金重点资助项目(06XLA08)

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Abstract:

Based on the bioactivity valence δiA for bonding atom i , a novel molecular connectivity index n V considering the bioactivity of aromatic compounds is proposed. The quantitative structure-activity relationships (QSAR) between the acute toxicities of aromatic compounds and the parameters including 0V, 1 V, octanoVwater partition coefficient lgKow and the indicator variable I are then investigated , It is found that the correlation coefficients for Photobαcterium phosphoreum , Daphnia magna straus and Pimephαles promelαs are respectively 0.9661 , 0.9812 and O. 9677 , and that the estimated results are all better than the results in the literatures. Furthermore , the acute toxicities of other 4 substituted aromatic compounds are predicted , and optimal results are obtained. It is thus concluded that the proposed QSAR model is of good stability and predictability.

Key words: aromatic compound, molecular connectivity index, structure, activity, quantitative relationship, aquatlc orgamsm