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Chemistry and the Environment Division (VI)


Number: 2003-011-3-600

Title: A critical compendium of pesticide physical chemistry data

Task Group
R. Don Wauchope and David G. Shaw

Robert Eganhouse, Zev Gerstl, Forrest Getzen, Kenneth Racke, Mark Salomon, and Jamse Sangster

Completion Date:

Establish an IUPAC compendium of critically evaluated values for aqueous solubility, vapor pressure, octanol/water partition coefficient, and acid/base dissociation constant (pKa) for active ingredients of pesticides. Use the procedures and approaches developed by the IUPAC Solubility Data Project as well as pesticide expertise from Industry and the former Agrochemical Commission.

Solubility in water, vapor pressure, octanol/water partition coefficient, and acid/base dissociation constant (pKa) are basic properties that may be measured with a known precision for any chemical substance. These quantities are of considerable practical significance as they play fundamental roles in describing the pharmacology, toxicology, and environmental fate and behavior of chemicals, as well as being basic input parameters for pesticide risk assessment modeling. Remarkably, few of these parameters have ever been critically evaluated or even exhaustively compiled for the chemical substances that are active ingredients of pesticides. A recent report by Pontolillo and Eganhouse (U.S. Geological Survey Water-Resources Investigations Report 01-4201) indicates that the literature concerning these properties is fragmented and tends to perpetuate erroneous values.

We propose an exhaustive compilation and critical evaluation of these four properties including manufacturer data which may not have appeared in the primary literature, using methods adapted from those used by the IUPAC Solubility Data Project (Getzen, Salomon, Sangster, Shaw and Skrzecz are participants). Our evaluations will lead to categorization of data as "Recommended", "Tentative", or "Rejected". Where unpublished data is included this will be carefully considered in evaluations and clearly identified for users. As new pesticide active ingredients are added the web/volume would be updated by later Project(s)

This project was presented at a poster session at the IUPAC Congress/GA July 2005
>view pdf - 112KB<

Broader membership developed; internet discussion list established.
> Nov 2004 report update (pdf file - 11KB)

> May 2006 report update (pdf file - 12KB)


Last update: 19 July 2007


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