氯代芳烃化合物的分子结构——生物活(或毒)性的定量关系

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.

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

In order to improve the accuracy and capability of predicting bio-activity(or bio-toxicity)of chlorinated aromatic hydrocarbons.The modified valence deltaδw i δwi=(1+0.5ln k-0.5Cl)× mi(Zi-hi)+∑(Li[×Lj ])/n2i(Li{+hi }()) 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 14regression 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.