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Quantum Systems in Chemistry and Physics. Volume 1: Basic Problems and Model Systems,Volume 2: Advanced Problems and Complex Systems, Granada, Spain (1997). Edited by Alfonso Hernández-Laguna
Int. J. Mol. Sci. 2000, 1(4), 63-74; doi:10.3390/ijms1040063

Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship

1,* , 1, 1, 1, 2 and 2,*
1 Environmental Toxicology Research Laboratory, NIH-Center for Environmental Health School of Science and Technology, Jackson State University, P. O. Box 18540, Jackson, Mississippi 39217, USA 2 The Computational Center for Molecular Structure and Interactions Department of Chemistry, Jackson State University P. O. Box 17910, Jackson, Mississippi 39217, USA
* Authors to whom correspondence should be addressed.
Received: 14 February 2000 / Accepted: 3 July 2000 / Published: 13 October 2000
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The triazines are a group of chemically similar herbicides including atrazine, cyanazine, and propazine, primarily used to control broadleaf weeds. About 64 to 80 million lbs of atrazine alone are used each year in the United States, making it one of the two most widely used pesticides in the country. All triazines are somewhat persistent in water and mobile in soil. They are among the most frequently detected pesticides in groundwater. They are considered as possible human carcinogens (Group C) based on an increase in mammary gland tumors in female laboratory animals. In this research, we performed the Microtox Assay to investigate the acute toxicity of a significant number of triazines including atrazine, atraton, ametryne, bladex, prometryne, and propazine, and some of their degradation products including atrazine desethyl, atrazine deisopropyl, and didealkyled triazine. Tests were carried out as described by Azur Environmental [1]. The procedure measured the relative acute toxicity of triazines, producing data for the calculation of triazine concentrations effecting 50% reduction in bioluminescence (EC50s). Quantitative structure-activity relationships (QSAR) were examined based on the molecular properties obtained from quantum mechanical predictions performed for each compound. Toxicity tests yielded EC50 values of 39.87, 273.20, 226.80, 36.96, 81.86, 82.68, 12.74, 11.80, and 78.50 mg/L for atrazine, propazine, prometryne, atraton, atrazine desethyl, atrazine deisopropyl, didealkylated triazine, ametryne, and bladex, respectively; indicating that ametryne was the most toxic chemical while propazine was the least toxic. QSAR evaluation resulted in a coefficient of determination (r2) of 0.86, indicating a good value of toxicity prediction based on the chemical structures/properties of tested triazines.
Keywords: Atrazine and triazines; Microtox; toxicity; QSAR Atrazine and triazines; Microtox; toxicity; QSAR
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Tchounwou, P.; Wilson, B.; Ishaque, A.; Ransome, R.; Huang, M.-J.; Leszczynski, J. Toxicity Assessment of Atrazine and Related Triazine Compounds in the Microtox Assay, and Computational Modeling for Their Structure-Activity Relationship. Int. J. Mol. Sci. 2000, 1, 63-74.

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