【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.更多还原

【Abstract】 Based on the bioactivity valence δAi for bonding atom i,a novel molecular connectivity index nV conside-ring the bioactivity of aromatic compounds is proposed.The quantitative structure-activity relationships(QSAR) between the acute toxicities of aromatic compounds and the parameters including 0V,1V,octanol/water partition coefficient lg Kow 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.更多还原