Li Fei, Chen Jingwen, Wang Zijian, Li Jian, Qiao Xianliang
Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Dalian 116024, China.
Chemosphere. 2009 Mar;74(9):1152-7. doi: 10.1016/j.chemosphere.2008.11.081. Epub 2009 Jan 10.
Estrogenic activities expressed by the logarithm of relative potency (logRP), for 8 xenoestrogens were determined using the recombinant yeast-based assay. The determined logRP values were employed as an independent external data set to validate an estrogenic activity quantitative structure-activity relationship (QSAR) model. The QSAR model was established using partial least squares regression and molecular descriptors derived from DRAGON software. For the training set of the QSAR model that included 25 xenoestrogens, R(2)=0.889, the leave-one-out cross-validation squared correlation coefficient (Q(LOO)(2)) was 0.897. For the external validation set, the predicted logRP values were consistent with the observed values, with a root mean square error (RMSE) of 0.736 log units and the squared correlation coefficient (Q(EXT)(2)) was 0.775. Six descriptors were included in the QSAR model, which indicated that the logRP value was related to molecular size, shape profiles, symmetry and polarizability. Comparatively, the developed model has good robustness and predictivity. Moreover, the applicability domain of the model was discussed.
使用基于重组酵母的检测方法测定了8种外源性雌激素以相对效价对数（logRP）表示的雌激素活性。所测定的logRP值被用作独立的外部数据集，以验证雌激素活性定量构效关系（QSAR）模型。该QSAR模型使用偏最小二乘回归和源自DRAGON软件的分子描述符建立。对于包含25种外源性雌激素的QSAR模型训练集，R(2)=0.889，留一法交叉验证平方相关系数（Q(LOO)(2)）为0.897。对于外部验证集，预测的logRP值与观测值一致，均方根误差（RMSE）为0.736对数单位，平方相关系数（Q(EXT)(2)）为0.775。QSAR模型包含六个描述符，这表明logRP值与分子大小、形状轮廓、对称性和极化率有关。相比之下，所建立的模型具有良好的稳健性和预测性。此外，还讨论了该模型的适用范围。
