Table 1.
Computational software covering 6-pack end points.
| Software name | Endpoints | Computational approach | License | Access |
|---|---|---|---|---|
| Danish QSAR database | Acute oral, skin irritation and skin sensitization | Consensus model from ACDLabs, Leadscope, CASE Ultra, and SciQSAR | Free | http://qsar.food.dtu.dk/ |
| T.E.S.T. | Acute oral | QSAR | Free | https://www.epa.gov/chemical-research/users-guide-test-version-42-toxicity-estimation-software-tool-program-estimate |
| TOPKAT | Acute oral, Acute inhalation, eye irritation, skin irritation, and skin sensitization | QSAR | Commercial | https://www.toxit.it/en/services/software/topkat |
| ACD/Percepta | Acute oral, eye irritation, and skin irritation | QSAR | Commercial | https://www.acdlabs.com/products/percepta/index.php |
| CASE Ultra | Acute oral, acute inhalation, eye irritation, skin irritation, and skin sensitization | Structural alerts | Commercial | http://www.multicase.com/case-ultra |
| ToxTree | Eye irritation, skin irritation, and skin sensitization | Structural alerts | Free | http://toxtree.sourceforge.net/ |
| Derek Nexus | Irritation, skin sensitization | Structural alerts | Commercial | https://www.lhasalimited.org/products/derek-nexus.htm# |
| OECD QSAR Toolbox | Eye irritation, skin irritation, and skin sensitization | QSAR and read-across | Free | https://www.oecd.org/chemicalsafety/risk-assessment/oecd-qsar-toolbox.htm#Guidance_Documents_and_Training_Materials_for_Using_the_Toolbox |
| VEGA | Skin sensitization | Read-across | Free | https://www.vegahub.eu/ |
| CATMoS (OPERA) | Acute Oral | Consensus model | Free | https://github.com/NIEHS/OPERA |
| PredSkin (version 3.0) | Skin sensitization | QSAR | Free | https://ntp.niehs.nih.gov/whatwestudy/niceatm/test-method-evaluations/acute-systemic-tox/models/index.html |
| REACHAcross (RASAR) | All 6-pack | Read-across and QSAR | Commercial | https://www.ulreachacross.com/ |
Note: OECD, Organisation for Economic Co-operation and Development; QSAR, quantitative structure–activity relationship; RASAR, read-across structure–activity relationships.