饱和卤代烃、不饱和卤代烃和芳香族卤代烃生物活性的分子拓扑研究

基于元素的Pauling电负性、原子成σ键的电子数,原子直接键连的氢原子数目和原子在形成离域π键时所提供的Pz电子数,定义了一种原子点价公式,构建了分子连接性指数.研究了饱和卤代烃、不饱和卤代烃和芳香族卤代烃对呆鲦鱼急性毒性、鲤鱼毒性、大型蚤毒性、鱼毒性、蝌蚪毒性、酵母菌毒性、呆头鱼毒性和大鼠毒性等十一项生物活性分别同饱和卤代烃、不饱和卤代烃和芳香族卤代烃分子连接性指数的相关性.结果表明:分子连接性指数具有良好的结构选择性和性质相关性,可用于预测其它饱和卤代烃、不饱和卤代烃和芳香族卤代烃的生物活性.

Molecular topological research on creaturely activity for saturated, insaturated and aromatic halogenated hydrocarbons

On the elemental electronegative,bonding electron number and bonded hydrogen atomic number,new molecular topological index is developed for research on creaturely activity for saturated,insaturated and aromatic halogenated hydrocarbons in this paper. With this,the linear relationship between creaturely activity for saturated,insturated and aromatic halogenated hydrocarbons and the molecular topological index is obtained. It is conclued that the indexes are near good structure selectivity and creaturely activity relativity. It can be extended to predict the creaturely activity of other saturated,insturated and aromatic halogenated aromatic hydrocarbons.