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芳烃化合物正随着工业的快速发展和溢油事故的频繁发生影响着海洋生态系统的健康,提高定量构效关系(QSAR)模型预测未知芳烃化合物毒性的能力是做好芳烃化合物安全防范措施的任务之一。为建立芳烃化合物物化性质与小球藻抑制活性间的QSAR模型,以实验获取的21种芳烃化合物对小球藻96 h的抑制活性数据为基础,采用密度泛函理论(DFT)中的B3LYP方法,在6-311G~(**)基组上全优化计算21种芳烃化合物结构参数,运用SPSS 12.0 for Windows程序,将这些结构参数作为理论描述符,逐步回归得到芳烃化合物对藻类抑制活性的QSAR模型。该模型相关系数R~2为0.925,交叉验证相关系数q~2为0.898,说明所建模型具有良好的预测能力和较强的稳定性;所建模型包含2个参数(分子体积和最正氢电荷),其中分子体积显著影响了该类化合物对小球藻的抑制活性。
As the rapid development of industry and the occurrence of oil spills, aromatic compounds are affecting the health of marine ecosystems, and increasing the QSAR model’s ability to predict the toxicity of unknown aromatic compounds is a good task for safety precaution of aromatic compounds one. In order to establish a QSAR model between the physicochemical properties of aromatic compounds and the inhibitory activity of C. aeruginosa, the inhibitory activity of twenty-one aromatic compounds on the 96-hour inhibitory activity of C. alga was investigated. The B3LYP method in density functional theory (DFT) , The structural parameters of 21 aromatic compounds were fully optimized on 6-311G ~ (**) basis set. Using SPSS 12.0 for Windows program, these structural parameters were used as theoretical descriptors, and the QSAR of aromatic compounds on algal inhibitory activity model. The model correlation coefficient R ~ 2 was 0.925, and the cross-validation correlation coefficient q ~ 2 was 0.898, indicating that the model has good predictive ability and strong stability. The model contains two parameters (molecular volume and the most positive hydrogen Charge), in which the molecular volume significantly affected the inhibitory activity of these compounds on Chlorella.