QSAR Toolbox Helpdesk

Getting Started 8

• Welcome and user interface
• Input
• Profiling
• Endpoint
• Category definition

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FAQ about TB v.4 21

• Is there any Toolbox training course?
• Is there a way to save a structure as .smi file?
• What does the option 'ignore stereo/account stereo' mean?
• Why defining of the primary group is so slow?
• Why the TB profiler "Protein binding potency Cys" has different thresholds and grey zone than these in OECD TG 442C?

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Explanations 16

• What do the atomic qualifiers symbols mean?
• What is the explanation of the SAR results for Skin/Eye Irritation/Corrosion?
• What is the difference between NOEL and Study NOEL?
• What is the meaning of the asterisk in front of a CAS number?
• Is it correct to use the available experimental data for "invalid" CAS RN?

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Technical issues 17

• What are the system requirements for running QSAR Toolbox?
• Why does the download take so long?
• What is a USER folder? What is it used for?
• The Toolbox Client cannot connect to the QSAR Toolbox Windows service.
• How do I have to format a text file so that it can be used to store user lists of chemicals for the Toolbox?

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Import/Export 9

• How do I export information of given profiler?
• How to build a custom inventory?
• There are columns with min and max values in the exported file with results. What do they mean?
• Export proprietary data of Toolbox
• How to export list of metabolites?

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Category definition 3

• How to build categories?
• How can i use inventories to form a category?
• How do i start to create a new category?

Data gap filling 9

• How to change the X-descriptor in Toolbox v.4.x?
• Does the QSAR Toolbox offer a way to analyze uncertainties for the obtained results based on QSAR or Read-across/Trend analysis?
• Can OECD Toolbox fill data gaps in batches?
• How to change the X-axis descriptor when performing trend analysis with the Toolbox?
• How can I remove the data for UVCBs from the data points used for QSAR prediction?

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Reports 2

• How to see the data for the analogues in Appendix 2 of the Toolbox TPRF reports?
• How to edit the report for a prediction?

Tips and tricks 11

• How do I compare two chemicals with respect to structural similarity?
• How to use the Data usage options?
• How could i find analogues of my target chemical based on structural similarity?
• How to access to full computable databases of experimental metabolism data?
• How to use experimental results for the X-axis descriptor?

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Tutorials - Toolbox v.4.2 9

• Category elements for assessing category consistency
• Evaluating alert performance accounting for a metabolism
• Manipulation of data matrix and manual transferring of data to the target outside data gap filling module
• RAAF Scenario 1 and related assessment elements
• RAAF Scenario 2 and related assessment elements

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Tutorials - Toolbox v.4.1 27

• Example for predicting skin sensitization potential by making use of read-across
• Example for predicting Ames mutagenicity by making use of read-across
• Example for predicting aquatic toxicity to daphnia by using trend analysis
• Step-by-step approach for evaluating category consistency and subsequent read-across
• Example of how to build custom profiling scheme

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Tutorials - Toolbox v.4.0 12

• Automated workflow for Skin sensitization
• Standardized workflow for Skin sensitization
• Automated workflow for Ecotoxicity
• Standardised workflow for Ecotoxicity
• New options for grouping with metabolism

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Tutorials - Toolbox v.3.4 23

• How to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue approach
• How to predict acute aquatic toxicity to Daphnia for the 3-ethyl-5-methyl-3methoxyphenol by the trend analysis approach
• How to predict Ames mutagenicity for a chemical by a qualitative read-across approach
• How to predict acute aquatic toxicity to Tetrahymena pyriformis by trend analysis using category pruning capabilities
• How to build and evaluate a category based on mechanism of action with protein and DNA binding

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TIMES 0

CATALOGIC 1

• Are the new versions of CATALOGIC/TIMES docked to OECD QSAR Toolbox?