QSAR
Toolbox is freeware developed with the scientific
and financial assistance of OECD and the European Union. The
software tool facilitates the application of the category approach
for identifying and filling fate and (eco)toxicity data gaps for
chemicals hazard assessment.
QSAR Toolbox facilitates chemicals hazard
assessment by:
- Use of predefined
categories, refinement of existing or development
of new categories.
- Identification of
analogue chemicals (or category) based on user
selected interaction mechanisms or molecular features. The
later can be oriented to identify analogues of a studied chemical
or to categorize chemicals according to their chemical,
environmental or health properties.
- Categorization of chemicals
accounting for their metabolism: rate of
disappearance, formation of stable metabolites, formation of high
reactive intermediates, deactivation pathways, etc.
- Extracting of all available
experimental or pre-calculated data from local and
remote (web) based databases accompanied with information about
their reliability: experimental error, analytical or computational
method used, replicates, etc.
- Filling gaps of missing
information within the category by read across, trend
analysis and (Q)SAR models. (Q)SAR's predictions are
accompanied with information concerning their mechanistic
background, training chemicals, statistics, applicability domain
and validity.
New features of QSAR Toolbox
4.5:
Download a more detailed list.
