首页> 中文期刊> 《结构化学》 >Surface Electrostatic Potentials of Polychlorinated Dibenzofurans and Their Applications in Quantitative Structure-toxicity Relationships

Surface Electrostatic Potentials of Polychlorinated Dibenzofurans and Their Applications in Quantitative Structure-toxicity Relationships

         

摘要

Polychlorinated dibenzofurans (PCDFs) represent an important kind of serious pollutant. They are highly toxic and persistent in environment. In this paper, geometrical optimizations and subsequent calculations of electrostatic potentials (ESPs) on molecular surface have been performed for all 135 PCDF congeners at the HF/6-31G* level. The effects of substitution value and variation of substitution position upon the surface ESPs have been discussed. A series of statistic-based structural descriptors derived from the surface ESPs have been calculated. For some PCDF congeners, linear relationships between aryl hydrocarbon receptor (AhR) biding affinity and aryl hydrocarbon hydroxylase (AHH) induction potency as well as theoretical descriptors have been established by multiple linear regression method. It appears that the quantities derived from the surface ESPs,(V)s,min,(V)s,(V)+s,σ2+and Nvmin, together with the molecular surface area and the energy gap between HOMO and LUMO can be well used to express the quantitative structure-toxicity relationships of PCDFs.

著录项

  • 来源
    《结构化学》 |2005年第4期|407-412|共6页
  • 作者单位

    Key Laboratory for Molecular Design and Nutrition Engineering,Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China;

    Key Laboratory for Molecular Design and Nutrition Engineering,Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China;

    Key Laboratory for Molecular Design and Nutrition Engineering,Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China;

    Key Laboratory for Molecular Design and Nutrition Engineering,Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China;

    Key Laboratory for Molecular Design and Nutrition Engineering,Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China;

    Key Laboratory for Molecular Design and Nutrition Engineering,Ningbo Institute of Technology, Zhejiang University, Ningbo 315104, China;

  • 原文格式 PDF
  • 正文语种 chi
  • 中图分类
  • 关键词

    QSAR; molecular electrostatic potential; ab initio; polychlorinated dibenzofuran;

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