基于偏最小二乘法与亲水亲油平衡值探讨当归挥发油乳化物质基础

Exploration of emulsifying material basis of Angelicae Sinensis Radix volatile oil based on partial least squares and hydrophile-lipophile balance value

基于偏最小二乘法(PLS)与亲水亲油平衡值(HLB)探讨当归挥发油乳化物质基础。对产地甘肃、云南、青海的当归挥发油乳化液样品测定浊度,GC-MS分析乳化液中化学成分;以化学成分为自变量浊度为因变量建立PLS模型,模型诊断参数R^(2) X与R^(2) Y为评价指标,筛选出与浊度呈正相关的化学成分进行HLB计算,以确定当归挥发油乳化物质基础。当归挥发油乳化液81组样品化学成分与浊度PLS分析中,模型R^(2) X与R^(2) Y较高有较好的拟合解释能力,乳化液中与浊度呈正相关的7种化学成分分别为对乙烯基愈疮木酚、丁烯基酞内酯、正癸烷、(E)-β-罗勒烯、正十二烷、藁本内酯与萜品油烯。对乙烯基愈疮木酚HLB为4.4,在表面活性剂乳化作用范围内,且都与主产地乳化液浊度正相关,确定对乙烯基愈疮木酚为当归挥发油产生乳化的物质基础。筛选的乳化物质基础为当归挥发油乳化机制及去乳化解决方案奠定实验基础。

This study explores the emulsifying material basis of Angelicae Sinensis Radix volatile oil(ASRVO)based on partial least squares(PLS)method and hydrophile-lipophile balance(HLB)value.The turbidity of ASRVO emulsion samples from Gansu,Yunnan,and Qinghai was determined and the chemical components in the emulsion were analyzed by GC-MS.The PLS model was established with the chemical components as the independent variable and the turbidity as the dependent variable and evaluated with indexes R^(2) X and R^(2) Y.The chemical components which were in positive correlation with the turbidity were selected and the HLB values were calculated to determine the emulsification material basis of ASRVO.The PLS models for the 81 emulsion samples had high R^(2) X and R^(2) Y values,which showed good fitting ability.Seven chemical components,2-methoxy-4-vinylphenol,trans-ligustilide,3-butylidene-1(3H)-isobenzofuranone,dodecane,1-methyl-4-(1-methylethylidene)-cyclohexene,trans-beta-ocimene,and decane,had positive correlation with turbidity.Particularly,the HLB value of 2-methoxy-4-vinylphenol was 4.4,which was the HLB range of surfactants to be emulsifiers and 2-methoxy-4-vinylphenol was positively correlated with turbidity of the ASRVO emulsion samples from the main producing area.Therefore,2-methoxy-4-vinylphenol was the emulsifying material basis of ASRVO.The selected emulsifying substances can lay a foundation for exploring the emulsification mechanism and demulsification solution of ASRVO.