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| Hartree-Fock方法研究取代芳烃的结构与急性毒性的定量关系 |
| Correlation of Quantitative Structure and Acute Toxicity for Substituted Aromatic Hydrocarbon Using Hartree-Fock |
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| DOI：10.3969/j.issn.1671-5322.2004.03.001 |
| 中文关键词: 取代芳烃 水生生物 急性毒性 Hartree-Fock方法 QSAR |
| 英文关键词: Acute toxicity ab initio Hartree-Fock method Quantitative structure-activity relationships (QSAR) aquatic organism |
| 基金项目:国家自然科学基金，中国博士后科学基金 |
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| 中文摘要: |
| 在HF/6-311G**水平上计算了26个取代芳烃化合物,用电荷密度为0.001e/bohr3轮廓的分子体积代替vander Waals体积,以线性溶解能理论为基础,将结构参数作为理论描述符,导出两个理论线性溶解能相关模型,得出取代芳烃化合物的分子结构与对发光菌和呆鲦鱼毒性(-lgEC50和-lgLC50)的定量关系方程(r2分别为0.8719和0.9089),两方程可以应用于同类化合物在相同条件下毒性的预测,得到的模型明显优于AM1的结果. |
| 英文摘要: |
| With Hartree-Fock method, 26 substituted aromatic hydrocarbons were computed at HF/6-311G** level, in which the molecular volume with electric charge density of 0.001 e/bohr3 contour was employed. Based on linear solvation energy theory, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship （LSER） models were thus obtained. And the quantitative correlation of the molecular structure of the substituted aromatic hydrocarbon compounds to the toxicity of Photobacterium phosphoreum (-lgEC50) and Pimephales promelas(-lgLC50) was also achieved （r2=0.8719, 0.9089）, which is useful for predicting the -lgEC50 and -lgLC50 of congeneric organics. The obtained models are obviously better than AM1. |
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