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A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals

Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, Jefferson, AR 72079, USA
Environmental Laboratory, U.S. Army Engineer Research and Development Center, 3909 Halls Ferry Road, Vicksburg, MS 39180, USA
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editor: Paul B. Tchounwou
Int. J. Environ. Res. Public Health 2016, 13(4), 372;
Received: 27 January 2016 / Revised: 10 March 2016 / Accepted: 22 March 2016 / Published: 25 March 2016
(This article belongs to the Special Issue Endocrine Disruptors and Public Health)
PDF [1973 KB, uploaded 25 March 2016]


Endocrine disruptors such as polychlorinated biphenyls (PCBs), diethylstilbestrol (DES) and dichlorodiphenyltrichloroethane (DDT) are agents that interfere with the endocrine system and cause adverse health effects. Huge public health concern about endocrine disruptors has arisen. One of the mechanisms of endocrine disruption is through binding of endocrine disruptors with the hormone receptors in the target cells. Entrance of endocrine disruptors into target cells is the precondition of endocrine disruption. The binding capability of a chemical with proteins in the blood affects its entrance into the target cells and, thus, is very informative for the assessment of potential endocrine disruption of chemicals. α-fetoprotein is one of the major serum proteins that binds to a variety of chemicals such as estrogens. To better facilitate assessment of endocrine disruption of environmental chemicals, we developed a model for α-fetoprotein binding activity prediction using the novel pattern recognition method (Decision Forest) and the molecular descriptors calculated from two-dimensional structures by Mold2 software. The predictive capability of the model has been evaluated through internal validation using 125 training chemicals (average balanced accuracy of 69%) and external validations using 22 chemicals (balanced accuracy of 71%). Prediction confidence analysis revealed the model performed much better at high prediction confidence. Our results indicate that the model is useful (when predictions are in high confidence) in endocrine disruption risk assessment of environmental chemicals though improvement by increasing number of training chemicals is needed. View Full-Text
Keywords: model; prediction; α-fetoprotein; endocrine; disruption; binding; assessment model; prediction; α-fetoprotein; endocrine; disruption; binding; assessment

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Hong, H.; Shen, J.; Ng, H.W.; Sakkiah, S.; Ye, H.; Ge, W.; Gong, P.; Xiao, W.; Tong, W. A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals. Int. J. Environ. Res. Public Health 2016, 13, 372.

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