Abstract: 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 α,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.

Key words: quantum chemistry calculation； QSPR； &beta, -carotene； solubility；