摘要
在分子拓扑理论的基础上,提出了一个新的拓扑指数ＹＸ,井用ＹＸ研究了芳烃化合物的溶解度、分配系数及生物毒(活)性,给出了相关方程．结果表明,新方法计算方便,物理意义明确,预测值与相应的实验值较吻合．
Based on the molecular topological thoery, we introduce a novel topological index YX and use it to study for some aromatic compound the water solubility Sw, partition coefficients /Ki (i = ow, bw, hw, tw, cw, oa) and biological toxicity (activity) T ( T = IgEC50, lgC, A, LC50). Our research indicates that for the above water solubility Sw, partition coefficients Ki and biological toxicity (activity) T, there is a good linear between YX and lgSw lgKi and T the related equation is established. For this new method the calculation is conveient and the result is actuate and has clear physical significane.
出处
《环境化学》
CAS
CSCD
北大核心
2001年第1期31-37,共7页
Environmental Chemistry
关键词
拓扑指数
芳烃化合物
溶解度
分配系数
生物毒性
QSAR
生物活性
topological index
moleclar connectivity
aromatic compound
water solubility
partition coefficients
biological toxicity (activity)
QSAN.
