硫醇的嗅阈值与分子结构之间的关系  

The study on the relationship between mercaptans olfactory threshold and the molecular structure

作　　者：李佳音[1,2] 包景岭[2] 邹克华[2] 李伟芳[2] 

机构地区：[1]天津工业大学,天津300387 [2]天津市环境保护科学研究院,国家环境保护恶臭污染控制重点实验室,天津300191

出　　处：《环境化学》2015年第2期293-298,共6页Environmental Chemistry

基　　金：国家自然基金科学项目(21207098)资助

摘　　要：以恶臭污染物硫醇为研究对象,应用minitab软件选取两组描述符建立了两个不同的定量构效关系模型来反映硫醇的嗅阈值与分子结构之间的关系,模型一表明,分子的嗅阈值主要与巯基在分子中所处的环境有关,巯基所处的分子环境越复杂,嗅阈值越高;模型二表明,分子的嗅阈值主要与碳原子数有关,碳原子数越多,嗅阈值越小.经检验,该模型具有稳健性,计算值与实验值比较吻合,能够较好地根据硫醇的分子结构来预测其嗅阈值.对于未来研究硫醇对环境所带来的影响具有很好的参考作用.Taking a typical odorous pollutant mercaptans as the object of study, we selected two groups of descriptors to set up two different quantitative structure activities by Minitab software in order to explore the relationship between olfactory threshold of mercaptans and their molecular structure. Model 1 showed that the olfactory threshold was mainly associated with the surrounding environment of sulfydryl. The more complex the environment is, the higher the olfactory threshold. Model 2 showed that olfactory threshold was mainly associated with the number of carbon atoms. The more the carbon atoms they have the the higher the olfactory threshold. We found that the models have good robustness after a series of tests. The calculated results were in accordance with the experimental results, indicating that the odor threshold of a mercaptan can be well predicated by its molecular structure. It can serve as a very good reference for future research on the environment impact brought about by mercaptans.

关 键 词：硫醇 嗅阈值 分子结构 偏最小二乘法 

分 类 号：X512[环境科学与工程—环境工程]