METHOD FOR PREDICTING OXIDATION REACTION RATE CONSTANT BETWEEN CHEMICALS AND OZONE BASED ON MOLECULAR STRUCTURE AND AMBIENT TEMPERATURE
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United States of America Patent
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Issued Date -
Oct 23, 2014
app pub date -
Nov 30, 2012
filing date -
Nov 30, 2011
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Abandoned
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Abstract
This invention belongs to the technical field of quantitative structure-activity relationship (QSAR) for chemical persistent assessment, relating to a method for predicting reaction rate constants of organic chemicals with ozone (kO3) at different temperatures. To assess the persistence and fate of organic chemicals in the troposphere, kO3 are needed. This invention developed a QSAR model for the prediction of kO3 at different temperatures, based on quantum chemical descriptors, Dragon descriptors and structural fragments. The developed model was evaluated by internal and external validations, and it's high robustness and good predictability was evidenced. The applicability domain of this model was visualized by Williams plot.
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