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苯酚是一类对水生生物有严重危害作用的工业化合物。通过比较分子力场分析(CoMFA)法建立标题化合物对发光菌和浮萍活性的三维定量结构-活性关系(3D-QSAR)模型。其中,对发光菌的研究结果为:交叉验证系数q2=0．921,传统的相关系数(非交叉验证系数)R2=0．990。对浮萍的研究结果为:交叉验证系数q2=0．931,传统的相关系数(非交叉验证系数)R2= 0．995。取得优于文献的结果。
Phenol is a class of industrial chemicals that have a serious detrimental effect on aquatic organisms. A three-dimensional quantitative structure-activity relationship (3D-QSAR) model of the activity of the title compounds against luminescent bacteria and duckweed was established by comparing molecular force field analysis (CoMFA). Among them, the results for the luminescent bacteria: cross-validation coefficient q2 = 0.921, the traditional correlation coefficient (non-cross-validation coefficient) R2 = 0.990. The results of duckweed research: cross-validation coefficient q2 = 0.931, the traditional correlation coefficient (non-cross-validation coefficient) R2 = 0.995. Achieved better than the results of the literature.