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New functionalities in Toolbox 2.0
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INPUT QA of chemical structures Working on 2D or 2.5D mode
Multi-document application QA of chemical structures Working on 2D or 2.5D mode
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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
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PROFILING New profiles added All ToxTree profiles were recoded in TB2
New organization of the profilers
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PROFILING Groups of profilers 5 Predefined General Mechanistic
Endpoint Specific Empiric Custom 5
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PROFILING Improved transparency of the category description
Possibility to correlate profile/profile and profile/endpoint
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ENDPOINT Endpoint tree New SIDS data tree developed
New Biological library with taxonomy introduced Tree hierarchy could be set manually 7
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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
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Currently available Databases, APRIL 12, 2010
# NAME # of Chemicals Chemical ID available Number of DATA Endpoints ENDPOINTS CAS 2D Name 1 Aquatic ECETOC 744 687 663 745 9203 4 EC50,LOEC,MATC,NOEC 2 Aquatic Japan MoE 464 2900 EC50,LC50,LOEC,NOEC 3 Aquatic OASIS 2390 2360 2340 4826 8 EC50,I50,IC50,IGC50,LC50,LD50,MRC50,pT Aquatic US-EPA ECOTOX 7711 7710 7801 211045 128 BAF,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 499 483 2626 BCF 6 Bioaccumulation fish CEFIC LRI 539 519 568 1124 7 Biodegradation OASIS 729 724 BOD Biota-Sediment Accumulation Factor 311 395 24351 BSAF 9 Carcinogenic Potency DataBase CPDP 1778 1505 1374 1764 22655 TD50 10 Carcinogenicity&Mutagenicity ISSCAN 1149 1140 1134 7781 Gene mutation,Histopathology: neoplastic,TD50 11 ERBA OASIS 1459 643 1225 1832 Relative ERBA 12 Eye Irritation ECETOC 123 131 146 MMAS 13 Genotoxicity OASIS 7500 7216 7499 4666 25335 Chromosome aberration,Gene mutation 14 kMdatabase 705 676 716 1535 kM 15 Micronucleus ISSMIC 142 Chromosome aberration 16 Micronucleus OASIS 557 17 Phys-chem EPISUITE 25994 23983 25934 27892 50194 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 82 654 LOEL,NOEL 19 Repeated dose toxicity Fraunhofer ITEM 1219 1171 890 17480 LOEL,oLOEL,oNOEL 20 Skin Irritation RIVM 161 158 70 196 Primary Irritation Index 21 Skin Sensitisation ECETOC 39 41 42 RESPIRATORY SENSITISATION,SKIN SENSITISATION 22 Skin Sensitisation OASIS 885 737 Skin sensitization 23 Terrestrial US-EPA ECOTOX 3496 3503 89105 102 24 Toxicity Japan MHLW 252 246 253 2914 Gene mutation,LD50 25 ToxRefDB 378 2430 LOEL
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Currently available Inventories, April 12, 2010 Unique RealationCAS/2D
# Databases Unique RealationCAS/2D 1 EINECS HQ 58 813 2 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 22 016 8 US HPV Challenge Program 9 125 9 METI Japan 16 133 10 TSCA 65 709 10 10
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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 Inventories New 8 3 Update 5 Old 12 4 All 25 10 11 11
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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
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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 13
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CATEGORIZATION Categorization in “strict” mode
Possibility to combine two categories Categorization in “strict” mode Create categories by using TB2 derived SAR models
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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 15 15
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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
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IT Items Client-Server version Undo-Redo throughout the system
Auto-Update functionality Client-Server version Undo-Redo throughout the system
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