摘要
本文列出了精确计算分子表面积的公式,在分子几何结构优化的基础上,可用此式得到准确的分子表面积.用该法对20种氯代酚进行了计算,所得分子表面积能很好地预言其正辛醇/水分配系数.并且用分子表面积(或取代基数)加上OH基的表面积,能很好预言其对发光菌的毒性.此外.还提出了计算分子表面积的经验方法——碎片加和法,此法应用于某些取代芳烃化合物.也得到与正辛醇/水分配系数很好的相关性.
The equations are presented for accurately calculating the molecular surface areas. By using these equations the accurate value of the molecular surface area could be obtained after optimizing the geometrical structure of a molecule. The molecular surface areas of 20 chlorophenols were calculated. and used to predict the octanol/ water partition coefficents. Moreover, by using molecular surface area (or the number of substituents) and surface area of OH group as descriptors. a good regression equation were obtained for the toxicity of photobacterium phosphoreum. Besides, an empirical method, the group contribution, is proposed to compute the molecular surface area. Based on this method moleculer area of substituted aromatics were calculated and a good correlation with the octanol/water partition coefficient was obtained.
出处
《环境化学》
CAS
CSCD
北大核心
1994年第3期234-238,共5页
Environmental Chemistry
基金
国家自然科学基金资助课题
关键词
分子表面积
氯代酚
氯代芳烃
QSAR
molecular surface areas, quantitative structure active relationships (QSAR),chlorophenols. chlorinated aromatics.
