OECD QSAR Toolbox

The toolbox is developed by the Organization for Economic Cooperation and Development (OECD) with the European Union's contribution to use (Q)SAR methodologies to group chemicals into categories and to fill data gaps by read-across and trend analysis. The OECD (Q)SAR Application Toolbox is a intended to be used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals.

It is currently recommended and released by the European Chemicals Agency (ECHA) in collaboration with OECD.

The Toolbox incorporates information and tools from various sources into a logical workflow. Crucial to this workflow is grouping chemicals into chemical categories.

The seminal features of the Toolbox are the identification of relevant structural characteristics and potential mechanisms or mode of action of a target compound, the identification of other chemicals that have the same structural characteristics and/or mechanism or mode of action and the use of existing experimental data to fill the data gap(s).

The OECD QSAR Toolbox currently contains a large list of “profilers” that identify the affiliation to previously defined categories, mechanisms or modes of action as well as observed or simulated metabolites.

In particular, five main types of profilers are currently implemented in the OECD QSAR Toolbox:

  1. general mechanistic profilers
  2. endpoint specific profilers
  3. empiric profilers
  4. toxicological profilers
  5. metabolism/transformation simulators