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Title
Pesticides as Estrogen Disruptors: QSAR for Selective ER alpha and ER beta Binding of Pesticides
Author(s)
Publication Date
2011
Socio-Economic Objective (SEO) 2008
Abstract
Evidence suggests that environmental exposure to estrogen-like compounds can cause adverse effects in humans and wildlife. The Endocrine Disruptor Screening and Testing Advisory Committee (EDSTAC) has advised screening of 87,000 compounds in the interest of human safety. This may best be accomplished by pre-screening using quantitative structure-activity relationship (QSAR) modelling. The present study aimed to develop in silico QSARs based on natural, semi-synthetic, synthetic, and phytoestrogens, to predict the potential estrogenic toxicity of pesticides. A diverse set of 170 compounds including steroidal-, synthetic- and phytoestrogens, as well as pesticides was used to construct the QSAR models using artificial neural networks (ANNs). Mean correlation coefficients between experimentally measured and predicted binding affinities were all greater than 0.7 and models had few false negative results, an important consideration for screening tools. This study demonstrated the utility of ANNs as QSAR models for pre-screening of potential endocrine disruptors.
Publication Type
Journal Article
Source of Publication
Combinatorial Chemistry & High Throughput Screening, 14(2), p. 85-92
Publisher
Bentham Science Publishers Ltd
Place of Publication
United Arab Emirates
ISSN
1875-5402
1386-2073
Peer Reviewed
Yes
HERDC Category Description
Peer Reviewed
Yes
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