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 Where unpublished data is included this will be carefully considered in evaluations and clearly identified for users.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)
Broader membership developed; internet discussion list established.
> Nov 2004 report update (pdf file – 11KB)
> May 2006 report update (pdf file – 12KB)
> Feb 2009 – project completed.
This project has been linked to project 2001-022-1-600 ‘Global Availability of Information on Agrochemicals’ which aim was to bring together relevant and trustworthy information on agrochemicals and issues relating to their use that is available on the World Wide Web. This information is present in numerous sites and may not, in some cases, be easily found.
The outcome of the projects is a web page (https://agrochemicals.iupac.org) that consists of several pages of information under headings Agrochemicals, Information, Regulations, Residues, Risk Assessment and Trade Associations.