用量化参数结合MCI研究芳香类化合物对水生发光菌的毒性

目的]研究芳香类化合物对水生发光细菌毒性的定量构效关系,选择最佳的定量构效关系模型。[方法]采用量化参数结合MCI法建立芳香类化合物与水生发光菌毒性的构效关系模型,并分析了各参数与-logEC50的相关关系。[结果]研究发现,极化率P、疏水参数logP、苯环上的净电荷增量∑Qr、分子连接性指数1Xv与-logEC50均有一定的相关性。采用量化参数结合MCI建立的模型与只采用量化参数建立的模型相比较,相关系数r2从0.891提高到0.933,平均误差从0.16个对数单位降低到0.13个对数单位。据此预测得到的毒性数据与文献实验数据趋势基本相同。[结论]运用量化参数结合MCI建立的芳香类化合物对水生发光菌毒性的构效关系模型的预测相关度更高。

Study on the Toxicity of Aromatic Compounds to Aquatic Photobacterium Phosphoreum by Combining Quantization Parameter with MCI

[Objective] The study aimed to research the quantitative structure-activity relationships of aromatic compounds on the toxicity of aquatic photobacterium phosphoreum and select the best quantitative structure-activity relationships model.[Method] The structure-activity relationships model of aromatic compounds and aquatic photobacterium phosphoreum was established by using quantization parameter combined with MCI method and the relationship between the parameter and-logEC50 was analyzed.[Result] The research found that the polarizability P,the hydrophobic parameter logP,the net charge increment ∑Qr in the benzene ring and molecular connectivity index 1Xv all had some correlations to-logEC50.When the model by using quantization parameter combined with MCI was compared with the model only by using quantization parameter,the relative coefficient was improved from 0.891 to 0.933,average error was decreased from 0.16 log unit to 0.13 log unit.The toxicity data obtained by model prediction was anastomosed with the experimental data from references.[Conclusion] The correlation degree predicted by structure-activity relationship model of aquatic photobacterium phosphoreum toxicity established by using quantization parameter combined with MCI was higher.