Joint QSAR Analysis Using the Free-Wilson Approach and Quantum Chemical Parameters |
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| Authors: | D B Wei A Q Zhang S K Han L S Wang |
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| Institution: | 1. School of Environment, Nanjing University , 22 Hankou Road, Nanjing, 210093, People's Republic of China;2. State Key Laboratory of Pollution Control and Resource Reuse Research , People's Republic of China;3. School of Environment, Nanjing University , 22 Hankou Road, Nanjing, 210093, People's Republic of China |
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| Abstract: | Abstract A new quantitative structure-activity relationship (QSAR) technique combining the Free-Wilson method and constructed quantum chemical parameters was used to simulate the aqueous solubility (S w), 1-octanol/water partition coefficient (K ow) of 14 new synthesized benzanilide derivatives and their 96 h acute toxicity (EC50) to Daphnia magna. The mode of action of the 14 selected compounds to Daphnia magna was shown to be a complex process involving a physical partition stage and a biochemical reaction stage. The results also indicated that the joint (QSAR) analysis was much effective than the original Free-Wilson method and Hansch method not only in predicting properties/toxicity, but also in investigating the mode of action of chemicals. |
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| Keywords: | Joint QSAR analysis Aqueous solubility (S w) 1-Octanol/water partition coefficient (K ow) Benzanilide |
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