硝基苯类化合物对斜生栅藻毒性的HQSAR分析

利用分子全息定量结构-活性相关关系(HQSAR)技术研究了25种硝基苯类化合物对斜生栅藻的急性毒性与其结构之间的相关关系.应用偏最小二乘回归技术(PLS)建立了定量模型.在碎片长度为1~7、碎片区分参数为原子类型、化学键类型和连接性条件下,得到最佳模型(Q2=0.921,R2=0.992).为检验模型的预测能力,将数据集分成训练集和预测集.模型对预测集的预测结果与实测值吻合较好,表明模型的预测能力良好.最后利用色码图对模型中不同原子的贡献进行了解释.

HQSAR study of acute toxicity of a set of nitro aromatic compounds to Scenedesmus obliquus

Hologram quantitative structure activity relationships (HQSAR) were performed on acute toxicities of 25 substituted nitro benzenes to Scenedesmus obliquus. Quantitative models were obtained using the partial least square (PLS) technique. The most significant HQSAR model (Q2=0.921, R2=0.992) was obtained using atom, bond and connection as fragment distinction and 1~7 as fragment size. Dataset was divided into training set and testing set in order to examine the predictability of the model. The predicted values of the testing set were in good agreement with the experimental values, suggesting that the model had a fine predictability. In addition, the contributions of different atoms to toxicity were explored with colour coding figures.