Prediction of Collision Cross-Section Values for Extractables and Leachables from Plastic Products.

ABSTRACT: The use of ion mobility separation (IMS) in conjunction with high-resolution mass spectrometry has proved to be a reliable and useful technique for the characterization of small molecules from plastic products. Collision cross-section (CCS) values derived from IMS can be used as a structural descriptor to aid compound identification. One limitation of the application of IMS to the identification of chemicals from plastics is the lack of published empirical CCS values. As such, machine learning techniques can provide an alternative approach by generating predicted CCS values. Herein, experimental CCS values for over a thousand chemicals associated with plastics were collected from the literature and used to develop an accurate CCS prediction model for extractables and leachables from plasti

SUBMITTER: Song XC 

PROVIDER: S-EPMC9261268 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature