氯代芳烃化合物的分子结构——生物活(或毒)性的定量关系

Quantitative Relationship Between Molecular Structures of Chloro-substituted Aromatic Compounds and Bio-activity(or Bio-toxicity)

为了提高氯代芳烃化合物对生物活(或毒)性预测精度和能力.基于分子中成键原子i的结构特征和所处的化学环境,提出了一个新的计算顶点原子价点价δwi方法:δw i=(1+0.5 ln k-0.5Cl)×mi(Zi-hi)+∑(Li[×Lj])/n2i(Li{+hi}),以δY i为基础构建了价连接性指数mWt,通过逐步回归法筛选最佳参数,建立了14个相关方程.结果表明:2D(Two-dimensional)指数mWt和3D(Three-dimensional)指数QC具有良好的结构选择性和生物活(或毒)性相关性,模型具有良好的稳定性和预测能力,可用于预测其它取代芳烃的生物活(或毒)性.

In order to improve the accuracy and capability of predicting bio-activity（or bio-toxicity）of chlorinated aromatic hydrocarbons. The modified valence delta δ^w_i=（1＋0.5 ln k^-0.5/_C1）×{[m_i（Z_i-h_i）＋∑（L_i×L_j）]/n^2_i（L_i＋h_i））, based on the structural characteristic of boned atom i and its chemical surroundings of molecule is derived in this pape, and construct a novel molecular structure information connectivity index mWt ,the optimal Topological parameters were screened by stepwise regression analysis method,and use it to study on bio-activity（or bio-toxicity）of chlorinated aromatic hydrocarbons, and established 14 regression equations have been conducted. The results showed that 2D--mWt and 3D-Qc are near good structure selectivity and bio-activity（or bio-toxicity）relativity,and the QSAR model had food stability and powerful prediction ability, which can be extended to predict the bio-ac;tivity（or bio-toxicity）of other substituted arenes.