1. Modeling Safety Leah R. McEwen Chemistry Librarian, Cornell University 2014-07-07 Information Flow in Chemical Risk Assessment & Management Planning for Academic Teaching and Research Laboratories

2. ‘Experimenting with Danger’ https://www.youtube.com/watch?v=ALBWxGik64A

3. Stakeholders Safety Officers Librarians Faculty Departments Students Researchers { Institutions: Research Funding Regulatory http://www.betterlivingwithreiki.com ~ ~ ~

4. Risk Management

5. Information Management Ascertain relevant scope of information Enable efficient access to sources Support critical evaluation of sources and content Support incorporation into knowledge base Support effective use for specific purpose Ascertain economic, legal, ethical and social issues surrounding access and use of information

6. iRAMP Information Flow 1.Chemical process description 2.Published data collection and presentation 3.Chemical safety level assessment and risk management determination 4.Documentation of process and supporting data 5.Collection into a hazard assessment process warehouse

7. Information Sources

8. Caution! Dangerous Things! “Although we have encountered no problems in handling Cu-azido during this work, it should be treated with great caution owing to their potential explosive nature. Thus, it should only be handled in small amounts.” doi:10.1039/b702988h “Whilst no problems were encountered in the course of this work, perchlorate mixtures are potentially explosive and should therefore be handled with appropriate care.” doi:10.1039/b304841a “Thallium compounds are highly toxic; they should therefore be handled with extreme caution and all operations must be carried out in an efficient fume hood.” doi:10.1039/b102192n “we have not seen deflagration or detonation of any unconfined samples in the ignition experiments, some salts with high-oxygen and high-nitrogen content are known to be explosives, so appropriate precautions are advisable with new compounds” doi:10.1039/b602086k “Metal azide complexes are potentially explosive. Only a small amount of material should be prepared and should be handled with caution” doi:10.1039/b106314f “perchlorate salts of metal complexes are potentially explosive” doi:10.1039/b005671p “Special caution was taken in the handling of fluoranthene and in the preparation of the MIPs.” doi:10.1039/b502706c “anhydrous HF is an extremely corrosive and low boiling gas (19.5 °C) and should be handled in a well ventilated hood with protective gloves, face mask and clothing.” doi:10.1039/b206168f

9. A ‘Simple’ Taxonomy… Dangerous chemicals: perchlorates, thallium compounds, polonium, azides … which have the disposition to take part in… Dangerous processes: explosion, decarbonylation … under certain experimental conditions… … and these processes can be prevented (blocking the dispositions) or mitigated by…

10. Safety Measures Fume hoods mitigate carbon monoxide emission. Protective clothing prevents burning. Greener solvents improve waste handling. So… how do we model all this?

11. “Brutus stabbed Caesar” [1] Subject: ORCID:Marcus_Junius_Brutus Predicate : ONT:stabbed Object: ORCID:Gaius_Julius_Caesar

12. “Brutus stabbed Caesar” [2] “Brutus stabbed Caesar in the Senate on the Ides of March” _:e1 a ONT:stabbing; ONT:has_agent ORCID:Marcus_Junius_Brutus; ONT:has_patient ORCID:Gaius_Julius_Caesar; ONT:has_location ONT:Senate; ONT:at_time "-0043-15- 03T14:00:00"^^xsd:datetime

13. Chemical Process purging addition dinitrogen pivaloyl chloride tert-butyl alcohol stirring and heating addition with stirring trifluoromethanesulfonic acid flask cooling heating mantle ice bath precipitation washing diethyl ether drying filter air PRODUCT

14. Chemical Ontologies Chemical InformationLaboratoryMolecular HazardsGHSChEBI ProcessesCHMORXNO EventsCLEO (New) Data ModelingCHEMINF

15. Curated Ontology Model Domain expert curation: authority (CHAS) experienced perspective (EHS) context of users (chemistry instructors & librarians) engagement with information management process promotes use and further development

16. Next Steps

17. Acknowledgements CUL – research leave (*Steve Rockey) CU EHS – collaboration (*Ralph Stuart) ACS CINF – project grants (*Ye Li, U. Michigan) RSC eScience – consultation (*Colin Batchelor) ChEBI – workshop planning (*Janna Hastings)