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Updated: May 10, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
A novel approach for a toxicity prediction model of environmental pollutants by using a quantitative
Junichi Hosoya1, Kumiko Tamura, Naomi Muraki
1Energy and Environment Research Division, Japan Automobile Research Institute, 2530 Karima, Tsukuba, Ibaraki 305-0822, Japan ; Graduate School of Science and Technology, Niigata University, 8050 Ikarashi-2, Nishi-ku, Niigata 950-2181, Japan.
Abstract:
The development of automobile emission reduction technologies has decreased dramatically the particle concentration in emissions; however, there is a possibility that unexpected harmful chemicals are formed in emissions due to new technologies and fuels. Therefore, we attempted to develop new and efficient toxicity prediction models for the myriad environmental pollutants including those in automobile emissions. We chose 54 compounds related to engine exhaust and, by use of the DNA microarray, examined their effect on gene expression in human lung cells. We focused on IL-8 as a proinflammatory cytokine and developed a prediction model with quantitative structure-activity relationship (QSAR) for the IL-8 gene expression by using an in silico system. Our results demonstrate that this model showed high accuracy in predicting upregulation of the IL-8 gene. These results suggest that the prediction model with QSAR based on the gene expression from toxicogenomics may have great potential in predictive toxicology of environmental pollutants.
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