基于量子化学计算的β-胡萝卜素溶解性能的QSPR研究

Quantitative Structure-Property Relationship Study on Solubility of β-Carotene on Basis of Quantum Chemistry Calculation

应用DFT-B3LYP/6-31G*方法计算所得的14种常用溶剂分子结构单元的物性参数,对β-胡萝卜素溶解性能做定量结构性质(QSPR)研究。采用多元线性回归法建立QSPR预测模型,其复相关系数R2=0.933,标准偏差SD=0.316。模型所得的计算值与实验值的相关系数R=0.980,标准偏差SD=0.241。研究表明,影响β-胡萝卜素溶解性能的因素主要有平均分子极化率α,分子摩尔体积Vm,分子中最正氢原子静电荷qH+,分子摩尔质量M等参数。用这些量子化学参数所建立的QSPR模型能对未知溶剂做简单快速的预测。

The density functional theory method at the B3LYP/6-31G＊ level were carried out for calculating the physiochemical parameters of the structural units of 14 familiar solvents, which were used to investigated the quantitative structure-property relationship （QSPR） of the solubility of β-carotene. Multiple linear regression analysis was used to establish the QSPR model. The multiple regression coefficient （R2） is 0.933 and the standard deviation is 0.316. The relevant coefficient between the calculated values of solubility by the QSPR model and that of the experiment is 0.980, and the standard deviation is 0.241. The results indicate that the molecular average polarizability 0633, the molecular volume Vm, the most positive net charge of hydrogen atom qH＊ and the molecular mass M are the key factors of the solubility of β-carotene. This QSPR model can be simply and rapidly used to predict the solubility of β -carotene in different solvents.