Introduction to OECD QSAR Toolbox

Little Pro on 2019-09-23

The OECD QSAR Toolbox is a free software application that has been widely used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. It makes (Q)SAR technology readily accessible and transparent and helps reduce animal test.

How to Download the OECD QSAR Toolbox

The QSAR Toobox can be downloaded via the link below.

• https://qsartoolbox.org/

What Hazards Can the OECD QSAR Toolbox Predict?

The OECD QSAR Toolbox can be used to predict a number of health and environment endpoints. These commonly predicted endpoints include: 

• Skin sensitisation
• Ames mutagenicity
• Aquatic toxicity

How Does the QSAR Toolbox Work

The OECD QSAR Toolbox can help fill in the data gap of a target chemical using three approaches. These methods include readacross, trend analysis or QSAR modesl. Expert judgement is needed to determine the most relevant data gap mechanism. If you are not sure which approach should be used, you can use automated workflows (AWs) for some endpoints.

• Read-across is the appropriate data-gap filling method for “qualitative” endpoints like skin sensitisation or mutagenicity for which a limited number of results are possible (e.g. positive, negative, equivocal). Furthermore read-across is recommended for “quantitative endpoints” (e.g., 96h-LC50 for fish) if only a low number of analogues with experimental results are identified.
• Trend analysis is the appropriate data-gap filling method for “quantitative endpoints” (e.g., 96h-LC50 for fish) if a high number of analogues with experimental results are identified. 
• “(Q)SAR models” can be used to fill a data gap if no adequate analogues are found for a target chemical.

Tutorials

https://qsartoolbox.org/support/

Related Readings

• When to use QSAR for chemical cubstance registrations and common QSAR models
• How to use US EPA EPI Suite to predict chemical substance properties
• How to use ECOSAR to predict aquatic toxicity
• How to use Toxtree to determine Cramer Class and esitmate toxic hazard

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 Tags: Topics - CRA, Environmental Risk Assessment