QSAR-based toxicity classification and prediction for single and mixed aromatic compounds |
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Authors: | D.B. Wei L.H. Zhai |
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Affiliation: | 1. Graduate School of Environment and Information Sciences , Yokohama National University , Tokiwadai, Hodogaya-ku, 240-8501, Yokohama, Japan;2. Department of Environmental Science and Engineering, ESPC State Key Joint Laboratory , Tsinghua University , 100084, Beijing, People's Republic of China |
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Abstract: | Quantitative structure-activity relationships (QSARs) based on the octanol/water partition coefficient were employed to predict acute toxicities of 36 substituted aromatic compounds and their mixtures. In this study, the model developed by Verhaar et al. was modified and used to calculate octanol/water partition coefficients of chemical mixtures. To validate the model, acute toxicities of these chemicals were measured to Vibrio fischeri in terms of EC50. The results indicated that the obtained QSAR models could be used to predict toxicities of samples consisting of these substituted aromatic compounds, individually or in combinations. The obtained equations were proved to be robust enough by using the leave-one-out test method. By classifying these chemicals into two groups, polar and non-polar, the toxicities of chemical mixtures within each group can be predicted accurately from their calculated partition coefficients. |
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Keywords: | QSAR Vibrio fischeri Mixture toxicity Aromatic compounds Octanol/water partition coefficient |
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