New functionalities in Toolbox 2.0

1. Multi-document application

2. QA of chemical structures

3. Working on 2D or 2.5D mode

INPUT

1. 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

PROFILING

1. New profiles added

2. All ToxTree profiles were recoded in TB2

3. New organization of the profilers

PROFILING

Groups of profilers

Predefined

General Mechanistic

Endpoint Specific

Empiric

Custom

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PROFILING

4. Improved transparency of the category description

5. Possibility to correlate profile/profile and profile/endpoint

PROFILING

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

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ENDPOINT

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

2. 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

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ENDPOINT

# NAME# of

Chemicals

Chemical ID availableNumber of

DATA# of

EndpointsENDPOINTS

CAS 2D Name

1 Aquatic ECETOC 744 687 663 745 9203 4 EC50,LOEC,MATC,NOEC

2 Aquatic Japan MoE 464 464 464 0 2900 4 EC50,LC50,LOEC,NOEC

3 Aquatic OASIS 2390 2360 2390 2340 4826 8 EC50,I50,IC50,IGC50,LC50,LD50,MRC50,pT

4 Aquatic US-EPA ECOTOX 7711 7710 0 7801 211045 128BAF,BCF,BMCXX,ECXX,EDXX,ERXX,ETXX,ICXX,LCXX,

LDXX,LETC,LOEL,LOER,LRXX,LTXX,MATC,MATR,NOEC,NOEL,NOER,NR-LETH,NR-ZERO,T1/2

5 Bioaccumulation Canada 499 499 483 0 2626 1 BCF

6 Bioaccumulation fish CEFIC LRI 539 539 519 568 1124 1 BCF

7 Biodegradation OASIS 729 729 729 724 729 1 BOD

8 Biota-Sediment Accumulation Factor 311 311 0 395 24351 1 BSAF

9 Carcinogenic Potency DataBase CPDP 1778 1505 1374 1764 22655 1 TD50

10 Carcinogenicity&Mutagenicity ISSCAN 1149 1140 1134 1149 7781 3 Gene mutation,Histopathology: neoplastic,TD50

11 ERBA OASIS 1459 643 1459 1225 1832 1 Relative ERBA

12 Eye Irritation ECETOC 128 128 123 131 146 1 MMAS

13 Genotoxicity OASIS 7500 7216 7499 4666 25335 2 Chromosome aberration,Gene mutation

14 kMdatabase 705 676 0 716 1535 1 kM

15 Micronucleus ISSMIC 142 142 142 142 142 1 Chromosome aberration

16 Micronucleus OASIS 557 557 557 557 557 1 Chromosome aberration

17 Phys-chem EPISUITE 25994 23983 25934 27892 50194 14

Experimental: Boiling point, Нenry's Law constant, Log BCF, Log Koa, Log Kos, Log P, Melting point, NO3 rate constant, OH rate constant, Ozone rate constant, Vapor Pressure, Water

solubility, log kM Half-Life, pKa

18 Repeat Dose Toxicity NEDO 82 82 82 82 654 2 LOEL,NOEL

19 Repeated dose toxicity Fraunhofer ITEM 1219 1219 1171 890 17480 3 LOEL,oLOEL,oNOEL

20 Skin Irritation RIVM 161 161 158 70 196 1 Primary Irritation Index

21 Skin Sensitisation ECETOC 39 39 39 41 42 2RESPIRATORY SENSITISATION,SKIN

SENSITISATION

22 Skin Sensitisation OASIS 885 737 885 885 885 1 Skin sensitization

23 Terrestrial US-EPA ECOTOX 3496 3496 0 3503 89105 102BAF,BCF,BMCXX,ECXX,EDXX,ERXX,ETXX,ICXX,LCXX,

LDXX,LETC,LOEL,LOER,LRXX,LTXX,MATC,MATR,NOEC,NOEL,NOER,NR-LETH,NR-ZERO,T1/2

24 Toxicity Japan MHLW 252 252 246 253 2914 2 Gene mutation,LD50

25 ToxRefDB 378 378 0 378 2430 1 LOEL

Currently available Databases, APRIL 12, 2010

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# DatabasesUnique

RealationCAS/2D

1 EINECS HQ 58 8132 EINECS LQ 13 750

3 HPVC OECD 4 843

4 DSSTox 8 605

5 REACH ECB 74 075

6 ECHA PR 143 823

7 Canada DSL 22 0168 US HPV Challenge Program 9 125

9 METI Japan 16 133

10 TSCA 65 709

Currently available Inventories, April 12, 2010

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Summary of available databases and inventories

New databases

Repeat Dose Toxicity NEDO

Repeated dose toxicity Fraunhofer ITEM

Carcinogenic Potency DataBase CPDP

Biota-Sediment Accumulation Factor

kMdatabase

Micronucleus OASIS

Micronucleus ISSMIC

ToxRefDB

Updated databases

Aquatic US-EPA ECOTOX

Terrestrial US-EPA ECOTOX

Phys-chem EPISUITE

Genotoxicity OASIS

Skin Sensitisation OASIS

New Inventories

DSSTox

REACH ECB

ECHA PR

Updated Inventories

EINECS HQ

EINECS LQ

HPVC OECD

Category Databases InventoriesNew 8 3

Update 5 3Old 12 4All 25 10

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

2. 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

3. Docking to IUCLID 5 and Catalog• Data exchange via XML files• Data exchange via WebServices

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ENDPOINT

1. Goal: To use simultaneously data form different categorical and ratio scales

2. 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

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Use of categorical and ratio data in different scales

ENDPOINT

1. Possibility to combine two categories

2. Categorization in “strict” mode

3. Create categories by using TB2 derived SAR models

CATEGORIZATION

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1. Read-across based on data in nominal or ordinal scale

2. Graphical visualization of data in nominal or ordinal scale

3. Median and mode are added as a measures of central tendency of data (along with min/max)

4. Filtering (subcategorization) by• Meta data –such as test organism, etc.

• Molecular descriptor ranges

• QA of chemicals structures – QA(CAS-2D)

FILLING DATA GAP

1. The layout of three standard reports • Prediction reporting format – TPRF as a

single file• Model reporting format - QMRF as XML • Category reporting format (CCRF)

2. User selected part of the Data matrix will be reported in TPRF

3. User interface for creating/designing custom reports

4. User interface for editing of reports’ data

REPORTING

1. Auto-Update functionality

2. Client-Server version

3. Undo-Redo throughout the system

IT Items