Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on different bioassays

Huanxiang Liu, Ester Papa, Paola Gramatica

研究成果: Article同行評審

39 引文 斯高帕斯(Scopus)

摘要

There is a great need for an effective means of rapidly assessing endocrine-disrupting activity, especially estrogen-simulating activity, due to the large number of chemicals that have serious adverse effects on the environment. Many approaches using a variety of biological screening assays are used to identify endocrine disrupting chemicals. The present investigation analyzes the consistency and peculiarity of information from different experimental assays collected from a literature survey, by studying the correlation of the different endpoints. In addition, the activity values of more widely used selected bioassays have been combined by principle components analysis (PCA) to build one cumulative endpoint, the estrogen activity index (EAI), for priority setting to identify chemicals most likely possessing estrogen activity for early entry into screening. This index was then modeled using only a few theoretical molecular descriptors. The constructed MLR-QSAR model has been statistically validated for its predictive power, and can be proposed as a preliminary evaluative method to screen/prioritize estrogens according to their integrated estrogen activity, just starting from molecular structure.

原文English
頁(從 - 到)1889-1897
頁數9
期刊Chemosphere
70
發行號10
DOIs
出版狀態Published - 2月 2008
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