Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境水质学国家重点实验室

	Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR
	Li, Fei ; Chen, Jingwen ; Wang, Zijian ; Li, Jian ; Qiao, Xianhang
刊名	CHEMOSPHERE
	2009-03
卷号	74 期号:9 页码:1152-1157
关键词	Xenoestrogens Yeast-based assay QSAR Partial least squares External validation Applicability domain
中文摘要	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. (c) 2008 Elsevier Ltd. All rights reserved.
WOS记录号	WOS:000264377100002
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/21660]
专题	生态环境研究中心_环境水质学国家重点实验室
推荐引用方式 GB/T 7714	Li, Fei,Chen, Jingwen,Wang, Zijian,et al. Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR[J]. CHEMOSPHERE,2009,74(9):1152-1157.
APA	Li, Fei,Chen, Jingwen,Wang, Zijian,Li, Jian,&Qiao, Xianhang.(2009).Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR.CHEMOSPHERE,74(9),1152-1157.
MLA	Li, Fei,et al."Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR".CHEMOSPHERE 74.9(2009):1152-1157.