User manual. Toolbox 3.3 What s new? For the latest news and the most up-to-date information, please consult the
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1 User manual Tlbx 3.3 What s new? Fr the latest news and the mst up-t-date infrmatin, please cnsult the
2 QSAR Tlbx User Manual Tlbx 3.3 What s new Dcument histry Versin Versin 1.0 Versin 2.0 Versin 3.0 Cmment Octber 2012: Tlbx 3.0 What s new December 2013: Tlbx 3.2 What s new December 2014: Tlbx 3.3 What s new Issue date: December 2014 Language: English If yu have questins r cmments that relate t this dcument, please send them t ehscnt@ecd.rg r visit the QSAR Tlbx discussin frum at Dcument Versin 3.0 Page 2 f 7 December 2014
3 QSAR Tlbx User Manual Tlbx 3.3 What s new Table f Cntents What s new...3 Dcument Versin 3.0 Page 3 f 7 December 2014
4 1 What s new A new functinalities and mdificatins are implemented in Tlbx v.3.3. Belw yu will find a list with basic additins and mdificatins implemented in TB v.3.3. I. New scientific features 1. Databases A. New databases Human Half-life (km) 1105 chemicals with 2045 half-life data pints related t tw endpints: Half Life (bitransfrmatin) Half-life (ttal Bdy) TxCast DB database is implemented as a plugin tl including 1813 chemicals with data pints Develpmental and Reprductive Txicity (DART) database 716 chemicals with 1430 data pints separated as fllws: Develpmental txicity (716 data pints) Reprductive txicity (714 data pints) B. Updated databases Gentxicity database QA f the database and additin f 514 new chemicals with 3753 new data pints Skin sensitizatin database additin f new skin sensitizatin data fr tw chemicals Hydrlysis rate cnstant additin f 26 chemicals with 26 data pints ECOTOX new release frm 12th f June 2014 with 489 new chemicals with data pints Repeated dse txicity HESS additin f 77 chemicals with new data pints ECHA Chem new release frm July 2014 with 1189 chemicals with data pints C. Mdificatins in databases There are several lsses (less number f chemicals) in the fllwing list f databases with respect t Tlbx 3.2:
5 Bicncentratin NITE "lst" fur chemicals (frm 771 t 767) Chemical Reactivity COLIPA "lst" 2 chemicals (frm 113 t 111) Dendritic cells COLIPA "lst" als 2 chemicals (frm 119 t 117) Experimental pka "lst" 58 chemicals (frm t 14715) The lsses are due t the duplicate number f chemicals. In TB 3.2 these duplicate number f chemicals are displayed as separate chemicals, while in TB 3.3 the unique number is displayed. This is the reasn fr the "lsses" in database 2. Prfilers A. New prfilers Respiratry sensitizatin DART scheme v1.0 Prtein binding alerts fr Chrmsmal aberratin by OASIS v1.1 Retinic Acid Receptr Binding B. Updated prfilers based n expert analysis and cnsistency with private sftware (TIMES) DNA binding by OASIS v.1.3 DNA alerts fr AMES, MN and CA by OASIS v.1.3 Prtein binding by OASIS v1.3 Prtein binding alerts fr skin sensitizatin by OASIS v1.3 Organic functinal grup Organic functinal grup (nested) Repeated dse txicity 3. Metablism simulatrs Updated metablism simulatrs based n expert analysis and cnsistency with private sftware (TIMES and CATALOGIC) Autxidatin simulatr
6 Autxidatin simulatr (alkaline medium) Micrbial simulatr Rat liver S9 metablism simulatr Skin metablism simulatr 4. Templates fr prfile dcumentatin Pilt templates are prepared fr the fllwing types f prfilers: Dnated Executable Prfiler: Aquatic txicity classificatin by ECOSAR Lgical expressin: US-EPA New Chemical Categries Prtein binding alerts fr skin sensitizatin by OASIS v1.3 Respiratry sensitizatin Sequence f Lgical Expressins Acute aquatic txicity classificatin by Verhaar (Mdified) Mdel (r (Q)SAR) Based Prfiler Bidegradatin prbability (Biwin 1) 5. External SAR mdels The fllwing SAR mdels have been implemented: Explsive prperties (Impact sensitivity f nitraliphatic cmpunds) Phttxicity mdels with different dmains Phttxicity f PAH Phttxicity based n 3T3 NRU data Develpmental and Reprductive Txicity DART (P&G) II. New functinalities and usability imprvements 1. Changed the way QSARs are displayed n the datamatrix 2. New template t dcument prfilers 3. Pssibility f saving predictins
7 4. Endpint vs endpint crrelatin 5. Maintain cmpatibility with the recent versin f IUCLID (5.6) 6. Imprving the Query Tl functinality 7. New categrizatin functinality applying metablism 8. Implementatin f ECOSAR mdels as individual QSARs 9. Pssibility t filter chemicals in data gap filling by making use f measured data 10. Functinality t create crrelatins between data f different r equal endpints. This functinality allws creating a crrelatin between data and categries frm a selected prfiling grup. III. General 1. Varius usability imprvements fr Query Tl 2. Imprvements f sectins f F1 Help functinality related t the new functinalities Fixing bugs OECD 2, rue André Pascal Paris Cedex 16 France Tel.: Fax: ehscnt@ecd.rg
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