Journal of Environmental Health Sciences (한국환경보건학회지)

Korean Society of Environmental Health (한국환경보건학회)
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Is it Possible to Predict the ADI of Pesticides using the QSAR Approach?

  • Kim, Jae Hyoun (Department of Health Science, School of Natural Science, Dongduk Women's University)
  • Received : 2012.09.19
  • Accepted : 2012.12.03
  • Published : 2012.12.31
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Abstract

Objectives: QSAR methodology was applied to explain two different sets of acceptable daily intake (ADI) data of 74 pesticides proposed by both the USEPA and WHO in terms of setting guidelines for food and drinking water. Methods: A subset of calculated descriptors was selected from Dragon$^{(R)}$ software. QSARs were then developed utilizing a statistical technique, genetic algorithm-multiple linear regression (GA-MLR). The differences in each specific model in the prediction of the ADI of the pesticides were discussed. Results: The stepwise multiple linear regression analysis resulted in a statistically significant QSAR model with five descriptors. Resultant QSAR models were robust, showing good utility across multiple classes of pesticide compounds. The applicability domain was also defined. The proposed models were robust and satisfactory. Conclusions: The QSAR model could be a feasible and effective tool for predicting ADI and for the comparison of logADIEPA to logADIWHO. The statistical results agree with the fact that USEPA focuses on more subtle endpoints than does WHO.

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