硝基芳烃对梨形四膜虫急性毒性的CoMFA模型
CoMFA Model for Acute Toxicity of Nitroaromatic Compounds to Tetrahymena pyriformis
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摘要: 研究45种硝基芳烃对梨形四膜虫急性毒性的半数生长抑制浓度负对数值（pIC50）的三维-定量构效关系（3D-QSAR）。基于比较分子力场分析（CoMFA）方法建立训练集的3D-QSAR模型，其判定系数（R2）为0.932，交叉验证系数（Q2）为0.738，表明模型具有良好的相关性、稳定性和预测能力。该模型的立体场和静电场对pIC50值的贡献率依次为39.0%和61.0%。基于CoMFA等势图，揭示了2，3位上键合负电基团是影响硝基芳烃对梨形四膜虫急性毒性的主要因素。Abstract: Three-dimensional (3D) quantitative structure-activity relationships (QSAR) of acute toxicity (indicating by the negative logarithm of median growth-inhibition concentration (pIC50)) of 45 nitroaromatic compounds to Tetrahymena pyriformis were studied in this paper. The 3D-QSAR model of training set is established based on comparative molecular force field analysis (CoMFA), and its judgment coefficient (R2) and cross-validation coefficient (Q2) are 0.932 and 0.738, which shows that the model has good correlation, stability and prediction ability. In this model, the contributions of the steric and electrostatic fields to the pIC50 value were 39.0% and 61.0%, respectively. Based on the CoMFA equipotential diagram, it was revealed that the negative groups bonded at the 2 and 3 positions were the main factors affecting the acute toxicity of nitroaromatic hydrocarbons to Tetrahymena pyriformis.
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