摘要
提出成键原子i的生物活性点价iAδ,并构建蕴含芳烃类化合物生物活性的分子连接性指数nV.应用0V、1V、辛醇/水分配系数lgKow及指示参数I,分别与芳烃类化合物对发光菌、大型蚤、呆鲦鱼等3种水生生物的急性毒性进行关联,所得相关系数依次为0.9661、0.9812、0.9677,估算结果均明显优于文献方法.对未参加回归的4种芳烃类化合物的急性毒性进行了预测,预测值与实验值吻合较好.结果表明,所建立的QSAR模型具有良好的稳定性和预测能力.
Based on the bioactivity valence δi^A for bonding atom i, a novel molecular connectivity index n V considering the bioactivity of aromatic compounds is proposed. The quantitative structure-acuwty relationships （QSAR） between the acute toxicities of aromatic compounds and the parameters including ^0V, ^1V, octanol/water partition coefficient lgKow and the indicator variable I are then investigated, It is found that the correlation coefficients for Photobacterium phosphoreum, Daphnia magna straus and Pimephales promelas are respectively 0. 966 1, 0. 981 2 and 0. 967 7, and that the estimated results are all better than the results in the literatures. Furthermore, the acute toxicities of other 4 substituted aromatic compounds are predicted, and optimal results are obtained. It is thus concluded that the proposed QSAR model is of good stability and predictability.
出处
《华南理工大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2007年第6期97-100,共4页
Journal of South China University of Technology(Natural Science Edition)
基金
国家自然科学基金资助项目(29971023)
徐州师范大学自然科学基金重点资助项目(06XLA08)
关键词
芳烃类化合物
分子连接性指数
结构
活性
定量关系
水生生物
aromatic compound
molecular connectivity index
structure
activity
quantitative relationship
aquatic organism
