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基于定量结构,活性关系(QSAR)研究取代苯酚化合物的性质具有重要意义。分子电性距离矢量(MEDV)是1种描述分子二维结构的拓扑描述子,由4种类型原子间的相互作用得到的10个矢量组成。采用MEDV表征取代苯酚化合物的分子结构,运用多元线性回归技术,同时采用逐步回归结合统计检测对模型变量进行筛选,建立了取代苯酚诱发浮萍萎黄活性、取代苯酚臭氧氧化表观速率常数与MEDV的QSAR模型,继用留一法和外部样本检验模型稳定性能。其复相关系数(R)、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.9850、0.9621、0.8218;0.8579、0.7621、0.7966。结果表明,MEDV计算简单,对于取代苯酚的结构表征能力较强,所建QSAR模型具有良好的稳定性和预测能力。
Based on the quantitative structure and activity relationship (QSAR), it is of great significance to study the properties of substituted phenolic compounds. The molecular electrical distance vector (MEDV) is a topological descriptor describing the two-dimensional structure of a molecule, consisting of 10 vectors resulting from the interaction of four types of atoms. MEDV was used to characterize the molecular structure of the substituted phenolic compounds. The multiple linear regression technique was used. Meanwhile, the model variables were screened by stepwise regression and statistical analysis. The results showed that the substituted phenol-induced duckweed chlorotic activity, the substituted apparent ozone rate constant of phenol and MEDV QSAR model, followed by the retention method and external sample test model stability. The correlation coefficients (R), LOO (R) and R (CV) of the LOO were 0.9850, 0.9621, 0.8218, 0.8579, 0.7621, 0.7966. The results show that the calculation of MEDV is simple and the structure of the substituted phenol is better. The constructed QSAR model has good stability and predictability.