AGRO 64 |
| The organic:aqueous partition coefficient between octanol and water is widely used as a measure of lipophilicity in the assessment of the environmental fate of agrochemicals. We have applied six structure based methods for the prediction of log P octanol to ~600 agrochemical products taken from the Pesticide Manual (12th Edition) and ~ 5000 compounds from Syngenta research projects. The prediction methods used were ClogP (Daylight v.4.73), AlogP, (Accelrys Diamond Descriptors v1.5), ACD logP (Phys Chem Batch v.6.16), Kowwin (EPI Suite v3.12), Absolv log P and PHA log P (both via Pharma Algorithms ADME Boxes v.3.5). Predictions obtained for each method were compared to measured values in terms of r-squared, intercept and slope and mean absolute errors calculated from plots normalised to give a slope of 1 and intercept of 0. In addition percentage average error values within 0.2, 0.5, 1.0 and 2.0 log units were assessed for each method. |
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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 |