苯胺苯酚类皮革化学品毒性3D-QSAR研究

Study on the 3D-QSAR of Toxicity of Anilines and Phenols Used in Leather Chemicals

选用36种皮革中常用的苯胺苯酚类化合物及它们的半最大效应浓度EC50,使用比较分子立场分析法(CoMFA)和比较分子相似性分析法(CoMSIA)对这36种化合物进行了三维定量构效效应(3D-QSAR)分析。建立了这36种化合物的3D-QSAR的CoMFA模型和CoMSIA模型,其中CoMFA模型q2=0.719,r2=0.974,CoMSIA模型q2=0.749,r2=0.970。这些参数说明了该模型具有良好的拟合能力和预测能力,该类化合物毒性与其静电场、立体场、疏水场和氢键场分布具有良好的相关性,为进一步了解此类化合物毒性作用机制提供了理论参考。

A series of 36 anilines and phenols usually used in leather and their concentrations for 50% of maximal effect（ECs0）were selected. Comparative molecular field analysis （CoMFA） and Comparative molecular similarity indices analysis （CoMSIA） were performed on these chemicals. The 3D-QSAR of CoMFA and CoMISA models were established. In the CoMFA model, rE= 0.974, q： = 0.719; and in the CoMSIA model, r2= 0.970, q~ 0.749. These indicated that both models were effective and high predictive. The toxicity of the anilines and phenols were relevant with steric, electronic, hydrogen bond and hydrophobic field, which provided theoretical references for further understanding of their toxicity mechanism of action.