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Updated: Sep 20, 2026

A High-throughput Assay for the Prediction of Chemical Toxicity by Automated Phenotypic Profiling of Caenorhabditis elegans
Published on: March 14, 2019
A study on prediction of the bio-toxicity of substituted benzene based on artificial neural network
Da-Wen Gao1, Peng Wang, Hong Liang
1School of Municipal and Environmental Engineering, Harbin Institute of Technology, Harbin, China. da-wengao@hotmail.com
Abstract:
Quantitative Structure-Activity Relationship (QSAR) between the bio-toxicity of seventy-eight kinds of substituted benzene chemicals to yeast Saccharomyces cerevisiae (1g(1/Cmiz)) and the components of vertex degree autocorrelation vectors (values of A, B, C and D) was studied by using the software of Artificial Neural Network (ANN). The key factors of the autocorrelation descriptors for the 1g (1/Cmiz) value of yeast Saccharomyces cerevisiae, A [0], A [1], C [3], C [5] and D [3] were selected from twenty-four descriptors, and were explained theoretically in this paper. The QSAR-ANN model has been used to predict the bio-toxicity of twenty-three substituted benzene chemicals. The correlation between Cmiz and LC50 was also discussed, and the liner correlation equation between them was established.
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