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多溴二苯醚(PBDEs)可能会激活芳香烃受体的信号传导通路,从而对人类和野生动物的健康产生负面影响.鉴于多溴二苯醚实验毒性数据有限,发展基于结构的化合物毒性预测模型具有重要的实际意义.本文基于一种新的分子结构表征方法——分子全息,研究了18种多溴二苯醚结构与毒性之间的关系,建立了相关性显著、稳健性强的QSAR模型(r2=0.991,q2LOO=0.917).随机选出14种多溴二苯醚为训练集,其他4种化合物为测试集以验证分子全息QSAR模型的稳健性和预测能力.结果在最佳建模条件下得到模型的统计参数如下:r2=0.988,q2LOO=0.598,r2pred=0.955,预测值与实验值之间的均方根误差(RMSE)为0.155.这表明基于分子全息的QSAR模型可以对多溴二苯醚毒性进行比较准确的预测.本文同时利用分子全息QSAR模型色码图,探讨了影响多溴二苯醚毒性的分子结构特征及分子机理.
Polybrominated diphenyl ethers (PBDEs) may activate the signal transduction pathways of aromatic hydrocarbon receptors and thus have a negative impact on the health of humans and wildlife In view of the limited experimental toxicity data of polybrominated diphenyl ethers (PBDEs), the prediction of toxicity based on structural compounds Model has important practical significance.Based on a new molecular structure characterization method, molecular holography, the relationship between the structure and toxicity of 18 polybrominated diphenyl ethers has been studied and a QSAR with strong correlation and robustness has been established (R2 = 0.991, q2LOO = 0.917) .Fourteen PBDEs were randomly selected as the training set, and the other four compounds were tested to verify the robustness and predictive ability of the molecular holographic QSAR model.Results In the optimal construction The statistical parameters of the model were obtained as follows: r2 = 0.988, q2LOO = 0.598, r2pred = 0.955, and the root mean square error (RMSE) between the predicted and experimental values was 0.155, indicating that the QSAR model based on molecular holography Polybrominated diphenyl ethers (TOBIs) were used to predict the toxicity of polybrominated diphenyl ethers (PAHs) .In this paper, the molecular structure and molecular mechanism of the toxicity of PBDEs were also discussed.