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Updated: Jun 19, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Variation, correlation, and toxicity of phenolic endocrine-disrupting compounds in surface water
Ting-Chien Chen1, Meei-Fang Shue, Yi-Lung Yeh
1Department of Environmental Science and Engineering, National Pingtung University of Science and Technology, Pingtung, Taiwan. chen5637@mail.npust.edu.tw
Abstract:
This study investigated the variation in toxicity of phenolic endocrine-disrupting compounds (EDCs) and determined the correlation between their concentrations. All twenty-four samples acquired from a polluted river contained five phenolic EDCs. The EDC nonylphenol (NP) concentration was found to be the highest (4.26 +/- 2.74 microg/L) in the river water. In addition the concentrations of nonylphenol diethoxylate, (NP2EO), octylphenol (OP), nonylphenol monoethoxylate (NP1EO), and bisphenol A (BPA) were 1.58 +/- 1.37 microg/L; 2.90 +/- 2.77 microg/L; 2.89 +/- 2.15 microg/L; and 2.25 +/- 0.96 microg/L, respectively. Concentrations of NP, NP1EO, and OP were significantly greater in the daytime than in the nighttime samples. Furthermore, concentrations of NP, NP1EO, and NP2EO showed a strong correlation due to similar parent compounds while BPA and OP did not. NP1EO had the highest risk to aquatic organisms (hazard quotient, HQ = 26.3) and BPA the lowest (HQ = 2.24).The accumulative HQ sum (hazard index, HI) was 81.3 within all the samples. The HI was 110.3 in the daytime samples. This was 97% higher than in the nighttime HI (56.3), which suggested daytime anthropogenic discharges were an important source of toxicity to aquatic organisms.
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