Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols  

作　　者：WANG Bin YU Gang ZHANG Zulin HU Hongying WANG Liansheng 

机构地区：[1]Department of Environmental Science and Engineering, POPs Re- search Centre, Tsinghua University, Beijing 100084, China [2]State Key Laboratory of Pollution Control and Resource Reuse,School of Environment, Nanjing University, Nanjing 210093, China

出　　处：《Chinese Science Bulletin》2006年第22期2717-2723,共7页

摘　　要：Alkanols，是麻醉混合物，被学习。到 Photobacteriumphosphoreum 的 15 alkanols 的尖锐毒性(15min-EC50 ) 有 hydrophobicity 的大跨度，被测量。alkanols 的单个毒性的量的结构活动关系(QSAR ) 分析被使用 octanol 水分配系数(Iog/Cow ) 进行。Thepolynomial 表示被使用而不是线性方程开发 QSAR 模型，并且有一个好预兆的潜力的一个 QSAR 模型被完成。而且， alkanols 的混合毒性被学习。为了预言，连接包含很恐水病的 alkanols 的混合物的毒性， octanol 水分配系数的调整被执行，就体积效果的影响而言。并且相等的 octanol 水分配系数被介绍。混合毒性的 QSAR 模型被使用相等的混合 octanol 水分配系数开发。Theresult 证明甚至一个线性模型能由使用相等的混合 octanol 水分配系数预言混合毒性很好。Alkanols, which are narcotic compounds, were studied. The acute toxicities （15min-EC50） of 15 alkanols, which have a large span of hydrophobicity, to Photobacterium phosphoreum were measured. Quantitative structure-activity relationship （QSAR） analysis of single toxicity of alkanols was conducted by using octanol-water partition coefficient （logKow）. The polynomial expression was used instead of linear equation to develop QSAR model, and a QSAR model with a good predictive potential was achieved. Furthermore, the mixture toxicity of alkanols was studied. In order to predict joint toxicity of mixtures that contain very hydrophobic alkanols, the adjustment of octanol-water partition coefficient was performed, considering the influence of volume effect. And equivalent octanol-water partition coefficient was introduced. The QSAR model of mixture toxicity was developed by using equivalent mixture octanol-water partition coefficient. The result showed that even a linear model could predict mixture toxicity well by using equivalent mixture octanol-water partition coefficient.

关 键 词：烷醇 QSAR 混合毒性 等效辛醇-水划分系数 疏水性 

分 类 号：O62[理学—有机化学]