AGRO 63 |
| There is a growing consensus that transport properties can be described via a small number of molecular descriptors. Whilst there are differences in the individual descriptors identified by independent research led by Klampt and Abraham for example, they appear to encode similar chemical information re: dispersion interactions, dipolar/polarisability interactions, hydrogen bond acid and hydrogen bond base interactions and solute size. Considerable progress has been made by Abraham and co-workers over the past 15 years defining transport processes in terms of linear solvation energy relationships (LSER) utilising up to 6 descriptors. We predicted Abraham descriptors (ADME Boxes v 3.5 Absolv module) for a set of ~ 50 agrochemicals for which descriptors have been independently determined. In addition we have predicted descriptors for the ~600 agrochemicals in the Pesticide Manual which have measured log P octanol values and compared these with predicted Absolv log P octanol values. |
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New Developments and Issues in Agrochemical Sciences
8:00 AM-11:00 AM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Poster
Sci-Mix
Division of Agrochemicals |