多氯联苯生物富集因子的CoMFA模型

CoMFA Model of Bioconcentration Factors for Polychlorinated Biphenyls in Fish

文章基于比较分子力场分析(CoMFA),研究了31种多氯联苯在鱼体内生物富集因子(lg BCF)的三维-定量构效关系(3D-QSAR)。根据配体的原子契合叠合,获得具有统计显著性的训练集(含26个化合物) CoMFA模型。此3D-QSAR模型的主成分数为4,交叉验证系数Q2值为0.595,非交叉验证系数R2值为0.901,F检验值为47.551。不仅表现出显著的统计质量,而且还表现出令人满意的预测能力。该模型中立体场、静电场贡献率依次为45.1%、54.9%。基于CoMFA等高线图,多氯联苯的lg BCF主要取决于氯原子在苯环上的位置,其次才与氯原子数正相关。

Three-dimensional(3 D) quantitative structure-activity relationships(QSAR) of bioconcentration factors(lg BCF)of 31 polychlorinated biphenyls(PCDPs) in fish were studied based on comparative molecular field analysis(CoMFA). The statistically significant CoMFA model was obtained with 26 compounds in training set by ligand-based atom-by-atom matching alignment. The 3 D-QSAR model gave cross-validated coefficient(Q2) value of 0.595 using 4 components, noncross-validated(R^2) value of 0.901, and estimated F value of 47.551. The model showed not only significant statistical quality, but also satisfying predictive ability. In this model,the contributions of the steric and electrostatic fields were45.1% and 54.9%, respectively. Based on the CoMFA contour maps, the lgBCFof polychlorinated biphenyls in fish mainly depends on the position of chlorine atoms on the benzene ring, followed by a positive correlation with the number of chlorine atoms.