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Of the many chemical reactions performed by synthetic chemists in the pharmaceutical industry and academia, some are potentially more hazardous than others. Fortunately, best practices, compliance and education helps ensure that incidents are rare, but as highlighted by the recent explosion and building evacuation at two UK universities in March 2015, constant vigilance is necessary to ensure a safe work environment. The primary problem is not that chemical safety information, for example from MSDS/SDS data sheets, Bretherick's Handbook or the internet, is readily available, but that the volume of such information makes it difficult for an experimentalist to identify relevant risks in a timely manner. In this talk, we describe our attempts to encode the Environmental Protection Agency's (EPA's) guidance entitled 'A Method for Determining Compatibility of Hazardous Waste', 1980, in an XML file format. Typical current state-of-the-art methods for alerting potential chemical safety hazards, for example in ELNs, simply annotate reactants with codes extracted from their MSDS/SDS data sheets, such as Global Harmonized System of Classification and Labelling of Chemicals (GHS) or EU R-phrases/S-phrases, leaving the chemist to manually assess whether any of the described incompatibilities is relevant. In this work, we use combinations of SMARTS patterns (for chemical classes) and InChIs (for specific molecules), to capture known reagent incompatibilities, that may be safe in isolation. Specific alerts describe documented incompatibilities between compounds (e.g. acetone and H2O2) while more general alerts can capture known or inferred incompatibilities between functional groups (e.g. ketones and peroxides). The encoding is hierarchical allowing only the most relevant warnings to be triggered. Alerts are encoded in a flexible XML format, facilitating extension and exchange. Advanced features of this XML format, include the ability to specify reactant quantities, and the use of predicted properties (such as of products) in rules.
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John wesley with his second son
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