中文摘要：

采用新型的的三维原子场全息作用矢量（3D—HoVAIF）研究了200种芳香化合物的化学结构与其生物毒性的定量构效关系（QSAR）．首先对芳香化合物进行了结构参数化表达，然后采用逐步回归（SMR）对变量进行筛选，建立了三维定量构效关系模型．其87个无氢键分子的模型和113个有氢键分子的模型的复相关系数和标准偏差分别为R2=0．801，SD=0．473和R2=0．929，SD=0．318．模型具有良好的稳定性和预测能力，证明了该三维原子场全息作用矢量在分子结构表征和生物毒性预测上的适用性．

英文摘要：

A newly developed three-dimensional holographic vector of atomic interaction field （3D-HoVAIF）was used to describe the chemical structure of 200 aromatic compounds with toxic effect on Tetrahymena pyriformis. After the structural characterization, the descriptors obtained were screened by stepwise multiple regression （SMR）. QSAR equations obtained for the two classes of aromatic compounds （without hydrogen bond, with hydrogen bond ）showed good predictive capability： N=87, R^2=0.801, SD=0.473 and N=113, R^2=0.929, SD=0.318, respectively. The results showed that the models had favorable stability and good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.