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

Huanxiang Liu, Ester Papa, Paola Gramatica

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1889-1897
Number of pages9
JournalChemosphere
Volume70
Issue number10
DOIs
Publication statusPublished - Feb 2008
Externally publishedYes

Keywords

  • Endocrine disruptor
  • Environmental estrogens
  • Estrogen activity index
  • In vitro assay
  • Principal component analysis (PCA)
  • QSAR

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