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Extractable Leachable Analysis Unknown Compound Identification: What Level of Confidence is Acceptable from Personal Databases to MS/MS Structural Software Tools
Wednesday, March 10, 2021: 3:45 PM - 4:05 PM
Speaker(s)
Description
In the pharmaceutical industry drug substances/drug product have the potential to come in contact with plastic materials through-out manufacturing, storage, and delivery of these products. One of the major challenges of Extractable Leachable Analysis studies is the lack of standardized published analytical methods that specify 1) specific extraction methods; 2) GC and LC chromatographic separation methods; 3) the type of mass spectrometer required (nominal mass versus high resolution) and 4) the mass spectrometric data necessary to determine the chemical composition and structure of an E/L compound. The lack of standardization has developed an environment where CRO’s and Pharmaceutical companies develop their own GC/LC methods and keep compound identification information confidential. For new laboratories without these private databases, chemical identification of known, suspect, and unknown compounds is most commonly completed utilizing commercial databases to assist in the identification of extractable and leachable compounds. These database hits can be unreliable if the database isn't designed to focus on compounds commonly found in an E/L analysis. The database also must contain retention time information in order to distinguish structural isomers. In a recent publication Denise Jenke stated that using databases is a common source of errors in E/L studies. This presentation is designed to investigate how the use of high resolution MSMS data could be used first to determine the elemental composition of the impurity, then to determine the elemental composition of the fragment ions. For unknown compounds we compared the ability of online and offline MSMS searching software that utilizes in-silico MSMS to determine potential compound structure. In this presentation we compare the performance of MS-Dial, SIRIUS CSI:FingerID, NIST 2020, and the EPA Chemicals Dashboard with CFMID to accurately determine the structure of E/L compounds.
Additional Info
Keywords: Please select up to 4 keywords ONLY:
Mass Analyzers,Ion-Mobility Spectrometry
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