酚类化合物结构与醇/水分配系数(logK_(ow))关系研究

Study on the Relationship between Structure and Alcohol/water Partition Coefficients(logK_(ow)) of Phenolic Compounds

将不同非氢原子自身及非氢原子之间的关系参数化并构建出新的结构描述符,对部分酚类化合物分子结构进行了参数化表达。采用逐步回归(SMR)与多元线性回归(MLR)相结合的方法建立了化合物结构与醇/水分配系数(log Kow)之间的关系模型,模型的建模相关系数(r)为0.988,标准偏差(SD)为0.121;"留一法"交互检验的相关系数(Q2)为0.966,标准偏差(SDCV)为0.148。结果表明结构描述符能较好地表征化合物分子结构特征,所建模型稳定性好,预测能力强,对于酚类化合物QSPR研究具有一定的参考价值。

The different non-hydrogen atoms and the relationship between them were used as new structural descriptors to describe the molecular structures of some phenolic compounds. The stepwise regression （SMR） combining the multiple linear regression （MLR） methods were used to construct a model of relationship between the structures and octanol/water partition coefficients （logKow） of the compounds. The modeling correlation coefficient （r） was 0.988 and the standard deviation （SD） was 0.121; ＂leave one out＂ cross validation correlation coefficient （Qz） was 0.966 and the standard deviation （SDcv） was 0.148, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds, the stability of the model was good, and the predictive power was strong. This paper shows a certain reference value for QSPR study of phenolic compounds.