摘要
在分子拓扑理论的基础上 ,提出了一个新的连接性指数nχz,并用 nχz 研究了脂肪醇化合物在水中的溶解度 (Sw)、正辛醇 /水分配系数 (Kow)及对水生生物急性毒性 (-LC50 ) ,给出了相关方程 ,研究结果表明 ,相关性良好 ,新方法计算方便 ,物理意义明确 。
Based on the molecular topological theory, a novel molecular connectivity index n χ z s introduced for the study on some isomeric alcohol compound the water solubility S w, partition coefficients K ow and biological toxicity (activity) -LC 50 . This research indicates that, for the above water solubility S w, partition conefficients K ow and biological toxicity (activity) -LC 50 ., there is a good linear between n χ z and -lg S w, lg k ow and -LC 50 the related equation is established. With this new method, the correlation are excellent the calculation is convenient; the result is accurate and of clear physical significance.
出处
《化学研究》
CAS
2002年第1期49-53,57,共6页
Chemical Research
