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Project IUC AMBIT Workflow read across & category formation PDF

41 Pages·2015·2.15 MB·English
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Preview Project IUC AMBIT Workflow read across & category formation

REACH INFORMATION & EXPERIENCE EXCHANGE FORUM IV 19 JUNE 2015 CEFIC LRI Project EEM9.3 Linking LRI AMBIT Chemoinformatic System with the IUCLID Substance Dr. Volker Koch, Clariant CEFIC RIEF IV CEFIC LRI Project EEM9.3 Database to Support Read across of 19.06.2015 Substance Endpoint data & Category Public Formation 2 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID Introduction Public Dr. Volker Koch, Clariant CEFIC RIEF IV CEFIC LRI Project EEM9.3 19.06.2015 3 Confidential, Outline CLN CompTox Project Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 Computational Toxicology (1) Non-testing approaches are used to fill gaps in Human and Environmental Safety Assessment (ECETOC, 2012 TR116) : To avoid animal testing Reduce resource costs Bridge the gap of laboratory capacity availability Methods used for read-across and Category formation •Read-across - Uses endpoint information for one chemical to predict the same endpoint for another chemical (also used in Category formation) •Category formation of Chemicals - A Weight of Evidence approach using experimental and estimated data from different category members involving expert knowledge Read-across and Category formation is supported by in-silico tools (see ECETOC, 2012, TR 116) using various methodologies like •QSARs, Expert systems allowing rule-based predictions , Similarity tools etc. 4 Confidential, Outline CLN CompTox Project Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 Computational Toxicology (2)  MAJOR GOALS OF THE CEFIC LRI PROJECT  Enhancing the predictive power of in-silico tools like LRI AMBIT Use of Substance data which are already available in a company IUCLID Database. In addition CEFIC LRI is checking how to receive the data from the ECHA Dissemination site for ca. 12000 substances. But other reliable data will be integrated as well  Support read across and category formation workflows Avoiding animal tests and enhance the justification for read across and category formation as requested by authorities.  Minimize overall testing and resource costs Using available studies for other substances as well 5 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 Project overview Data AMBIT FUNCTIONS transfer Assigning structures -to constituents, impurities … Search structures & Data - exact, similar, substructure - combined with data search Read across/category formation Company IUCLID DB CEFIC LRI AMBIT -Workflows supporting the user ECHA IUCLID DB Chemoinformatics Prediction tools As System -Cramer rules, Protein binding etc Major Data Source Data analysis tools -Regressions, clustering etc. Search for data Supporting Data management possible but Read across -flexible import/export of data not for structures & Category formation Data exchange - manual or automated e.g. webservices 6 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID IUCLID Data handling, Retrieval & Export Public Dr. Volker Koch, Clariant CEFIC RIEF IV CEFIC LRI Project EEM9.3 19.06.2015 7 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 IUCLID Database Name: o-Anisidine IUCLID Version 4 IUCLID Version 5 CAS No. 90-04-0 Many page scrolls IUCLID 4 had ca. 850 Database fields IUCLID 5 has > 8500 Database fields 8 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 IUCLID Substance ID & Composition  IUCLID Substance ID & Composition  Every Substance in IUCLID is characterized by at least one composition A Composition consists of CONSTITUENTS n>= 1 IMPURITIES n>=0 ADDITIVES n>=0  A IUCLID substance itself has no chemical structure. Only constituents, impurities and additives have a structure  As a IUCLID composition has at least of 1 constituent, at least one structure is assigned. Most IUCLID substances are related to more than 1 structure  When the IUCLID composition is transferred, AMBIT assigns automatically searchable structures to constituents, impurities and additives (if they are available in the AMBIT structure pool of > 400.000 structures) 9 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 Data retrieval in IUCLID 5 (1)  “Manually”  Query Subst. ID  Select Substance  Select Endpoint  Select EP record  Scroll to data point of interest  Using the IUCLID Query Tool Example: Searching a Substance and a specific endpoint e.g. Biodegradation Filing of Query blocks required (see next slide) 10 Public, LRI PROJECT EEM9.3LINKING AMBIT WITH IUCLID Dr. Volker Koch, Clariant, CEFIC RIEF IV, CEFIC LRI Project EEM9.3, 19.06.2015 Data retrieval in IUCLID 5 (2)  The IUCLID Query Tool The Query tool supports searching for specific data using large and very detailed input screens (due to the large number of database fields). Less experienced users may get lost when they try to define a query Query block for Substance ID Query block for Biodegradation

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Scroll to data point of interest ➢Physico-chemical data, Environmental fate, Ecotoxicity, Toxicology. Public, LRI . Read-across:'Not sensitizing.
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