氯酚类化合物对海洋微藻毒性的QSAR研究

Study on QSAR of the Toxicity of Chlorophenols to Microalgae(Dunaliella tertiolecta)

采用选取20种氯酚类化合物对杜氏盐藻(Dunaliella tertiolecta)的毒性数据,采用多元逐步回归建立最佳QSAR模型。模型相关性显著,而且具有良好的稳健性和预测能力(Radj2=0.944 Rcv2=0.928SE=0.1918 Qext2=0.932)。模型结果表明化合物平均极化率愈大,毒性愈强;最负的非氢原子净电荷愈负,毒性愈强。模型的应用域(AD)由williams图较好地表征,所建模型可以用来预测应用域内氯酚类化合物对杜氏盐藻的毒性,具有潜在应用价值。

The toxicities of selected chlorophenols to microalgae （Dunaliella tertiolecta） were used to establish the quantitative structure-activity relationship（QSAR）by using stepwise multiple regression method. The statistical results shown （Radj2=0.944 Rcv2=0.928 SE=0.1918 Qext2=0.932） that the QSAR model had good stability and predictability. The study indicated that the toxicities were increased with the increase of the polarizability（α） and the decrease of the most negative atomic net charge of molecule （q-）. Moreover, the applicability domain of the developed model was assessed and visualized by the Williams plot. The developed QSAR model can be used to predict the toxicities of chlorophenols within the application domain to Dunaliella tertiolecta.