Then, a surface area of the active group was introduced, together with a molecular surface area and a third-order molecular shape index, which reveal a tota.

• 为此,引入了与取代基相关的取代基活性基因表面积,再加上反映分于总体性质和形状的分子表面积及三阶形状指数,所得回归方程较好地反映了结构和毒性关系。