Laboratory of Mathematical Chemistry Bourgas University Prof Assen Zlatarov Bulgaria 2 What is Query Tool Environmental fate examples BCF BOD Human health hazard examples AMES and Carcinogenicity ID: 1034755
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1. QSAR ToolboxCustomized search (Query Tool)Laboratory of Mathematical Chemistry,Bourgas University “Prof. Assen Zlatarov”Bulgaria
2. 2What is Query Tool?Environmental fate - examples (BCF, BOD) Human health hazard - examples (AMES and Carcinogenicity) Outlook
3. 3What is Query Tool?Environmental fate - examples (BCF, BOD) Human health hazard - examples (AMES and Carcinogenicity) Outlook
4. 4Goal:Searching for chemicals by applying different criteria such as: chemical identifiers, sub fragments, phys-chem properties,experimental data,profilersCustomized search (Query Tool)What is Customized search ?
5. 5Chemical identifier CASNameData Experimental data accompanying with(out) metadataParameter 2D parameters3D parametersExtended ProfilingSubstructureSimilarityCustomized search (Query Tool)Types customized search ?
6. 6What is Query Tool?Environmental fate - examples (BCF, BOD) Human health hazard - examples (AMES and Carcinogenicity) Outlook
7. 7Example 1: Biodegradable chemicals which are not bioaccumulative(BOD >60% and BCF ≤ 2000 L/kg wet)Customized search (Query Tool)Environmental search examples (BOD and BCF)
8. 8Example 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)Customized search (Query Tool)Environmental search examples (BOD and BCF)Selection of databases with BCF and BOD dataProcedure of defining queries:Selection of databasesBioaccumulation CanadaBCF fish CEFIC LRIBioconcentration NITEBiodegradation NITE
9. 9Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Endpoint: BCFSpecies: C.carpioDuration: 42 ÷ 56 daysData: BCF < 2000 L/kg wetEndpoint: BCFSpecies: C.carpioDuration: 42÷56dExample 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
10. 10Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Endpoint: BCFSpecies: C.carpioDuration: 42 ÷ 56 daysData: BCF < 2000 L/kg wetBCF data < 2000 L/kg wetExample 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
11. 11Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Endpoint: BCFSpecies: C.carpioDuration: 42 ÷ 56 daysData: BCF < 2000 L/kg wetDefined queryExample 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
12. 12Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Endpoint: BODGuideline: OECD 301CData: BOD > 60%BOD data > 60%Guideline: OECD 301CEndpoint BODExample 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
13. 13Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Endpoint: BODGuideline: OECD 301CData: BOD > 60%Defined queryExample 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
14. 14Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queriesCombining queries by logical operatorQueries are logically AND-ed Save and load the defined query Possibility to execute separate query and logical combinationExample 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
15. 15Customized search (Query Tool)Environmental search examples (BOD and BCF)Results: 5 chemicals meeting the criteria of the defined queries BCF <2000 L/kg wet BOD > 60%Example 1: Biodegradable chemicals which are not bioaccumulative (BOD >60% and BCF ≤ 2000 L/kg wet)
16. 16Example 2: Correspondence between lipophilicity and bioaccumulation (BCF). Not all lipophilic chemicals are bioaccumulativeQuery: lipophilic (log Kow>4.2) and not bioacumulative chemicals (BCF<1000 L/kg wet)Customized search (Query Tool)Environmental search examples (BOD and BCF)
17. 17Example 2: Query is log Kow > 4.2 and not bioacumulative data (BCF < 1000 L/kg wet)Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesBioaccumulation CanadaBCF fish CEFIC LRIBioconcentration NITEBiodegradation NITESelection of databases with BCF and BOD data
18. 18Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Endpoint: BCFSpecies: C.carpioDuration: 42 ÷ 56 daysData: BCF < 1000 L/kg wetEndpoint: BCFSpecies: C.carpioDuration: 42÷56dBCF data < 1000 L/kg wetDefined queryExample 2: Query is log Kow > 4.2 and not bioacumulative data (BCF < 1000 L/kg wet)
19. 19Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:2D parameters: logKow >4.22D parameter: logKowDefined queryThresholdExample 2: Query is log Kow > 4.2 and not bioacumulative data (BCF < 1000 L/kg wet)
20. 20Customized search (Query Tool)Environmental search examples (BOD and BCF)Procedure of defining queries:Selection of databasesDefining queries:Combining queries by logical operatorQueries are logically AND-ed Example 2: Query is log Kow > 4.2 and not bioacumulative data (BCF < 1000 L/kg wet)
21. 21Customized search (Query Tool)Environmental search examples (BOD and BCF)Results: 151 chemicals meeting the criteria of the defined queries BCF <1000 L/kg wet Log Kow > 4.2Example 2: Query is log Kow > 4.2 and not bioacumulative data (BCF < 1000 L/kg wet)
22. 22What is Query Tool?Environmental fate - examples (BCF, BOD) Human health hazard - examples (AMES and Carcinogenicity) Outlook
23. 23Example: Mutagenic chemicals (AMES positive) which are not carcinogenicCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)
24. 24Procedure of defining queries:Selection of databasesCarcinogenicity potency DB CPDBCarcinogenicity&mutagenicity ISSCANBacterial ISSTYGenotoxicity OASISToxicity JapanSelection of databases with Carcinogenicity and AMES dataCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
25. 25Endpoint: Gene mutationTest type: Ames testType of method: In vitroScale: gene mutation IProcedure of defining queries:Selection of databasesDefining queries:AMES positiveEndpoint: Gene mutationTest type: Bacterial reverse mutation assay (e.g. Ames)Type of method: In vitroSpecies: S. typhimuriumMetabolism: with S9Scale: Gene mutation IData: PositiveSpecies: S.typhimuriumActivation: with S9Data: positiveCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
26. 26Define restrictions: search for chemicals with positive data only. Chemicals with negative and equivocal data are excluded from query (shown on next slide)Procedure of defining queries:Selection of databasesDefining queries:AMES positiveEndpoint: Gene mutationTest type: Bacterial reverse mutation assay (e.g. Ames)Type of method: In vitroSpecies: S. typhimuriumMetabolism: with S9Scale: Gene mutation IData: PositiveDefine restrictive conditionQueries associated with negative and equivocal dataCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
27. 27Queries defining negative and equivocal data are logically OR-ed and then negated (excluding from search)Procedure of defining queries:Selection of databasesDefining queries:AMES positiveEndpoint: Gene mutationTest type: Bacterial reverse mutation assay (e.g. Ames)Type of method: In vitroSpecies: S. typhimuriumMetabolism: with S9Scale: Gene mutation IData: PositiveNegating queriesCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
28. 28Combining queries by logical operator ANDProcedure of defining queries:Selection of databasesDefining queries:AMES positiveEndpoint: Gene mutationTest type: Bacterial reverse mutation assay (e.g. Ames)Type of method: In vitroSpecies: S. typhimuriumMetabolism: with S9Scale: Gene mutation IData: PositiveNegating queriesCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
29. 29Procedure of defining queries:Selection of databasesDefining queries:Carcinogenic negativeEndpoint: Summary carcinogenicitySpecies: ratScale: Carcinogenicity I (ISSCAN)Data: NegativeEndpoint: Summary carcinogenicityScale: Carcinogenicity I (ISSCAN)Species: ratData: negativeNegative queryCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
30. 30Procedure of defining queries:Selection of databasesDefining queries:Carcinogenic negativeEndpoint: Summary carcinogenicitySpecies: ratScale: Carcinogenicity (ISSCAN)Data: NegativeExcluding positive and equivocal chemicalsEndpoint: Summary carcinogenicityScale: Carcinogenicity (ISSCAN)Species: ratData: negativePositive and equivocal chemicals are excluded Customized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
31. 31Procedure of defining queries:Selection of databasesDefining queriesCombining queriesAmes positiveCarcinogenic negativeCombining queriesCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic
32. 32Results: 12 chemicals meeting the searched criteriaCustomized search (Query Tool)Human health hazard examples (AMES, Carcinogenicity)Example: Mutagenic chemicals (AMES positive) which are not carcinogenic