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An Integrated Experimental and Computational Approach for Characterizing the Kinetics and Mechanism of Triadimefon Racemization
Citation:
Kenneke, J., Q. Cheng, Q. Teng, AND S. Marchitti. An Integrated Experimental and Computational Approach for Characterizing the Kinetics and Mechanism of Triadimefon Racemization. SETAC Europe 25th Annual Meeting, Barcelona, SPAIN, May 03 - 07, 2015.
Impact/Purpose:
Poster presented at the SETAC Europe 25th Annual Meeting.
Description:
Enantiomers of chiral molecules commonly exhibit different environmental fates, pharmacokinetics, and toxicities. Ignoring these differences can introduce significant uncertainty when modeling the physiological and environmental fate of chlral chemicals and evaluating their risk to human health and the environment. The stereoselective transformation of chiral compounds under biological and environmental conditions has been well studied, however, there is far less information on the biological and environmental racemization (and enantiomerization) of chiral compounds. Racemization is the macroscopic statistical process of the Irreversible transformation of one enantiomer into the racemic mixture, while enantiomerization refers to the microscopic and molecular process of the reversible conversion of one enantiomer into the other.
