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ARS Home » Southeast Area » Tifton, Georgia » Southeast Watershed Research » Research » Publications at this Location » Publication #187992
Title: ACID AND BASE EQUILIBRIUM CONSTANTS FOR PESTICIDE ACTIVE INGREDIENTS: MOLECULAR CONNECTIVITY CALCULATIONS VS. EXPERIMENTAL VALUES

Author
item EDWARDS, JESSE - FL A&M UNIV
item Wauchope, Robert - Don

Submitted to: American Chemical Society National Meeting
Publication Type: Abstract Only
Publication Acceptance Date: 11/1/2005
Publication Date: 3/20/2006
Citation: Edwards, J., Wauchope, R.D. 2006. Acid and base equilibrium constants for pesticide active ingredients: molecular connectivity calculations vs. experimental values [abstract]. American Chemical Society National Meeting, March 20-30, 2006, Atlanta, Georgia.

Interpretive Summary:

Technical Abstract: Modern pesticide active ingredient molecules, in contrast to older persistent hydrophobic compounds such as DDT, are more water soluble and often acidic or basic. Knowledge of the acid-base properties of these pesticides is fundamental to understanding their behavior in the environment, but for many important compounds this information is not known. The USDA Pesticide Properties Database developed at Tifton, GA has compiled many values but also has missing data. The SPARC computer simulation program at The University of Georgia at Athens has been shown to calculate accurate ionization equilibrium constants as a function of molecular structure. We computed the pKa or pKb of 80 pesticide molecules using SPARC and compared the results with experimental values from the literature.