Please use this identifier to cite or link to this item: doi:10.22028/D291-30509
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Title: Prediction of Synergistic Toxicity of Binary Mixtures to Vibrio fischeri Based on Biomolecular Interaction Networks
Author(s): Kim, Jongwoon
Fischer, Max
Helms, Volkhard
Language: English
Title: Chemical research in toxicology
Volume: 31
Issue: 11
Startpage: 1138
Endpage: 1150
Publisher/Platform: ACS
Year of Publication: 2018
Publikation type: Journal Article
Abstract: The paradigm of chemical safety assessment is shifting from 'chemical management focusing on single chemicals' to 'product management extending to mixtures and articles'. However, because of the enormous combinatorial complexity, testing the toxicity of all conceivable mixture products is currently not feasible. There exist only few models that allow predicting the synergistic toxicity potentially caused by toxicological interactions among components. In this study, we present a novel approach to qualitatively predict the synergistic toxicity of binary mixtures to Vibrio fischeri. On the basis of information derived from protein-chemical and protein-protein interaction networks, we trained machine learning models for classifying chemical mixtures to have synergistic or nonsynergistic toxicity with accuracies and an area under the receiver operating characteristic (ROC) curve (AUC) up to 0.73. The numbers of shared targets and their neighborhood were found to be the most important features for classifying chemicals into synergistic and nonsynergistic groups.
DOI of the first publication: 10.1021/acs.chemrestox.8b00164
URL of the first publication: https://pubs.acs.org/doi/10.1021/acs.chemrestox.8b00164
Link to this record: hdl:20.500.11880/28889
http://dx.doi.org/10.22028/D291-30509
ISSN: 1520-5010
0893-228X
Date of registration: 20-Mar-2020
Faculty: NT - Naturwissenschaftlich- Technische Fakultät
Department: NT - Biowissenschaften
Professorship: NT - Prof. Dr. Volkhard Helms
Collections:UniBib – Die Universitätsbibliographie

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