New Functionalities in Toolbox 2.0: Enhancements for Chemical Structure QA and Endpoint Profiling

1. New functionalities in Toolbox 2.0

2. INPUT • Multi-document application • QA of chemical structures • Working on 2D or 2.5D mode

3. PROFILING • New profiles added: • Toxic hazard classification by Cramer (two versions) • Acute aquatic toxicity by Verhaar • Mutagenicity/Carcinogenicity alerts by Benigni/Bossa • Micronucleus alerts by Benigni/Bossa • Oncologic Primary classification • Organic functional groups (four versions) • US EPA New chemical categories – updated • ECOSAR - updated • Eye/Skin Irritation/Corrosion

4. PROFILING • New profiles added • All ToxTree profiles were recoded in TB2 • New organization of the profilers

5. PROFILING 5

6. PROFILING • Improved transparency of the category description • Possibility to correlate profile/profile and profile/endpoint

7. ENDPOINT • Endpoint tree • New SIDS data tree developed • New Biological library with taxonomy introduced • Tree hierarchy could be set manually 7

8. ENDPOINT • SIDS tree • New SIDS data tree developed • New Biological library with taxonomy introduced • Tree hierarchy could be set manually • Databases and Inventories • New and updated databases and inventories • Update of list of Endpoints • Categorical and numerical data available • Conversion of data in different scale • Data could be defined in range • Gathering data for  all tautomers of a chemical • Filtering  Endpoint  tree – to get easier to the target endpoint 8

9. Currently available Databases, APRIL 12, 2010

10. Currently available Inventories, April 12, 2010 10 10

11. Summary of available databases and inventories 11 11

12. ENDPOINT • SIDS tree • New SIDS data tree developed • New Biological library with taxonomy introduced • Tree hierarchy could be set manually • Databases and Inventories • New and updated databases and inventories • Update of list of Endpoints • Categorical and numerical data available • Conversion of data in different scale • Data could be defined in range • Gathering data for  all tautomers of a chemical • Filtering  Endpoint  tree – to get easier to the target endpoint • Docking to IUCLID 5 and Catalog • Data exchange via XML files • Data exchange via WebServices 12

13. ENDPOINT Use of categorical and ratio data in different scales • Goal: To use simultaneously data form different categorical and ratio scales • Solution: Defining an expandable libraries of: • Scale definitions – description of a scale. Each data point can be associated with only one scale. • Scale conversions – rules for conversion of a data point associated with a scale to a different scale • Scale conversions information could be saved/reloaded 13

14. CATEGORIZATION • Possibility to combine two categories • Categorization in “strict” mode • Create categories by using TB2 derived SAR models

15. FILLING DATA GAP • Read-across based on data in nominal or ordinal scale • Graphical visualization of data in nominal or ordinal scale • Median and mode are added as a measures of central tendency of data (along with min/max) • Filtering (subcategorization) by • Meta data –such as test organism, etc. • Molecular descriptor ranges • QA of chemicals structures – QA(CAS-2D) 15

16. REPORTING • The layout of three standard reports • Prediction reporting format – TPRF as a single file • Model reporting format - QMRF as XML • Category reporting format (CCRF) • User selected part of the Data matrix will be reported in TPRF • User interface for creating/designing custom reports • User interface for editing of reports’ data

17. IT Items • Auto-Update functionality • Client-Server version • Undo-Redo throughout the system