Accessing chemical health and safety data online using Royal Society of Chemistry resources

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US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

The internet has opened up access to large amounts of chemistry related data that can be harvested and assembled into rich resources of value to chemists. The Royal Society of Chemistry’s ChemSpider database has assembled an electronic collection of over 28 million chemicals from over 400 data sources and some of the assembled data is certainly of value to those searching for chemical health and safety information. Since ChemSpider is a text and structure searchable database chemists are able to find relevant information using both of their general search approaches. This presentation will provide an overview of the types of chemical health and safety data and information made available via ChemSpider and discuss how the data are sourced, aggregated and validated. We will examine how the data can be made available via mobile devices and examine the issue of data quality and its potential impacts on such a database.

Tecnología Educación

Accessing chemical health
and safety data online using
Royal Society of Chemistry
resources
Antony Williams, Valery Tkachenko,
Colin Batchelor and Alexey Pshenichnov
ACS Indianapolis
September 8th
2013

New Horizons….
• Let’s map together all historical chemistry
data and build systems to integrate new
data
• Heck, let’s integrate chemistry and biology
data and add in disease data too
• Lets model the data and see if we can
extract new relationships – quantitative and
qualitative
• Let’s make it all available on the web

What about this….
• We’re going to map the world
• We’re going to take photos of as many
places as we can and link them together
• We’ll let people annotate and curate the map
• Then let’s make it available free on the web
• We’ll make it available for decision making
• Put it on Mobile Devices, Give it Away

Whoa…
• So the world can be mapped…
• We can enter a 3D environment within the
map
• We can add annotations
• We can use the data, we can reference it, we
can extract it, we can make decisions with it
• And we can do it on our lap, in our hands
• Let’s crowdsource chemistry

New Horizons
• Build a structure-centric hub
• Aggregate structure-based data and
integrate
• Link to additional data sources
• Patents
• Publications
• Vendors
• Models

• 29 million chemicals and growing
• Data sourced from >500 different sources
• Crowdsourced curation and annotation
• Deposition of new data
• Linked to prediction models

RSC Chemical Safety Resources
• RSC is one of the community’s primary
supplier of online data about chemicals
• UNDER SUBSCRIPTION
• Journals
• Bulletins
• Text-searchable databases
• FREE DATABASE
• ChemSpider

Chemistry in DOSE
• Text files and images
• But what about….
• Download the chemical structure
• Search the database by structure? By
substructure?
• Use the data to produce data models?
• Integrate to other databases for searching?

Use Structure Mapping to Link
• If every database is “structured” then all
databases can be
• Linked together
• Integrated delivery
• Structure searchable
• Accessible via structured API

Green Solvents
• Released 2011 for iOS.
Sponsored by RSC.
• Reponse to ACS GCI report on
greenness of solvents...
• identified by attending scientist
• available only as PDF
• behind a login
• listed by name only
• Free app, structure-centric

Thank You
Email: williamsa@rsc.org
Twitter: ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams

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Accessing chemical health and safety data online using Royal Society of Chemistry resources

1. Accessing chemical health and safety data online using Royal Society of Chemistry resources Antony Williams, Valery Tkachenko, Colin Batchelor and Alexey Pshenichnov ACS Indianapolis September 8th 2013

2. Who uses…

3. New Horizons…. • Let’s map together all historical chemistry data and build systems to integrate new data • Heck, let’s integrate chemistry and biology data and add in disease data too • Lets model the data and see if we can extract new relationships – quantitative and qualitative • Let’s make it all available on the web

5. What about this…. • We’re going to map the world • We’re going to take photos of as many places as we can and link them together • We’ll let people annotate and curate the map • Then let’s make it available free on the web • We’ll make it available for decision making • Put it on Mobile Devices, Give it Away

6. I’m from here…

7. Wikipedia

8. Wikipedia

10.

11.

12. I care…I want to contribute…

13. The Power of Contribution

14. How do you spell Afonwen?

15. Whoa… • So the world can be mapped… • We can enter a 3D environment within the map • We can add annotations • We can use the data, we can reference it, we can extract it, we can make decisions with it • And we can do it on our lap, in our hands • Let’s crowdsource chemistry

16. New Horizons • Build a structure-centric hub • Aggregate structure-based data and integrate • Link to additional data sources • Patents • Publications • Vendors • Models

17. Chemistry Data is Everywhere

18. RSC Chemical Data Resources

19. • 29 million chemicals and growing • Data sourced from >500 different sources • Crowdsourced curation and annotation • Deposition of new data • Linked to prediction models

20. ChemSpider and DDT

21. ChemSpider and DDT

22. ChemSpider and DDT

23. ChemSpider and DDT

24. ChemSpider and DDT

25. ChemSpider and DDT

26. ChemSpider and DDT

27. ChemSpider and DDT

28. …and even videos

29. RSC Chemical Safety Resources • RSC is one of the community’s primary supplier of online data about chemicals • UNDER SUBSCRIPTION • Journals • Bulletins • Text-searchable databases • FREE DATABASE • ChemSpider

30. Lab Hazards Bulletin

31.

32.

33. Lab Hazards Bulletin

34. Chemical Hazards in Industry

35. Chemical Hazards in Industry

36. Chemical Safety Newsbase

37. DOSE

38. DOSE

39.

40.

41.

42. “Chemistry”

43. Chemistry in DOSE • Text files and images • But what about…. • Download the chemical structure • Search the database by structure? By substructure? • Use the data to produce data models? • Integrate to other databases for searching?

44. So what is ultimately feasible?

45.

46. Use Structure Mapping to Link • If every database is “structured” then all databases can be • Linked together • Integrated delivery • Structure searchable • Accessible via structured API

47. Green Solvents • Released 2011 for iOS. Sponsored by RSC. • Reponse to ACS GCI report on greenness of solvents... • identified by attending scientist • available only as PDF • behind a login • listed by name only • Free app, structure-centric

48. How does the future sound???

49. Thank You Email: williamsa@rsc.org Twitter: ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

Accessing chemical health and safety data online using Royal Society of Chemistry resources

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