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

Hong, Huixiao; Shen, Jie; Ng, Hui Wen; Sakkiah, Sugunadevi; Ye, Hao; Ge, Weigong; Gong, Ping; Xiao, Wenming; Tong, Weida

doi:10.3390/ijerph13040372

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

Journal Article · Fri Mar 25 00:00:00 EDT 2016 · International Journal of Environmental Research and Public Health

DOI:https://doi.org/10.3390/ijerph13040372· OSTI ID:1628335

Hong, Huixiao ^[1]; Shen, Jie ^[2]; Ng, Hui Wen ^[2]; ^[2]; Ye, Hao ^[2]; Ge, Weigong ^[2]; Gong, Ping ^[3]; Xiao, Wenming ^[2]; Tong, Weida ^[2]

U.S. Food and Drug Administration (FDA), Jefferson, AR (United States). National Center for Toxicological Research. Division of Bioinformatics and Biostatistics; DOE/OSTI
U.S. Food and Drug Administration (FDA), Jefferson, AR (United States). National Center for Toxicological Research. Division of Bioinformatics and Biostatistics
US Army Engineer Research and Development Center, Vicksburg, MS (United States). Environmental Lab.

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 Accepted Manuscript (DOE)

Research Organization:: Oak Ridge Institute for Science and Education (ORISE), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER). Biological Systems Science Division

Grant/Contract Number:: SC0014664

OSTI ID:: 1628335

Journal Information:: International Journal of Environmental Research and Public Health, Journal Name: International Journal of Environmental Research and Public Health Journal Issue: 4 Vol. 13; ISSN IJERGQ; ISSN 1660-4601

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Environmental & Occupational Health
assessment
binding
disruption
endocrine
model
prediction
α-fetoprotein

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

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