摘要
在HF 6- 31 1G 水平上计算了 2 6个取代芳烃化合物 ,用电荷密度为 0 .0 0 1e bohr3 轮廓的分子体积代替vanderWaals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 .871 9和 0 .90 89) ,两方程可以应用于同类化合物在相同条件下毒性的预测 。
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 (-lgEC_(50)) and Pimephales promelas(-lgLC_(50)) was also achieved (r^2=0.8719, 0.9089), which is useful for predicting the -lgEC_(50) and -lgLC_(50) of congeneric organics. The obtained models are obviously better than AM1.
出处
《盐城工学院学报（自然科学版）》
CAS
2004年第3期1-5,共5页
Journal of Yancheng Institute of Technology:Natural Science Edition
基金
国家自然科学基金项目 (2 0 1770 0 8)
中国博士后科学基金会资助项目 (2 0 0 30 33486 )
关键词
取代芳烃
水生生物
急性毒性
HARTREE-FOCK方法
QSAR
Acute toxicity
ab initio
Hartree-Fock method
Quantitative structure-activity relationships (QSAR)
aquatic organism
