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Title: RTP: One effective platform to probe reactive compound transformation products and its applications for a reactive plasticizer BADGE
Authors: Liu, Min
Jiang, Jie
Zheng, Jie
Huan, Tao
Gao, Bei
Fei, Xunchang
Wang, Yulan
Fang, Mingliang
Keywords: Engineering::Environmental engineering
Issue Date: 2021
Source: Liu, M., Jiang, J., Zheng, J., Huan, T., Gao, B., Fei, X., Wang, Y. & Fang, M. (2021). RTP: One effective platform to probe reactive compound transformation products and its applications for a reactive plasticizer BADGE. Environmental Science and Technology, 55(23), 16034-16043.
Project: 04SBS000714N025 
Journal: Environmental Science and Technology 
Abstract: Reactive compounds, such as covalent toxicants/drugs, have their ubiquitous occurrences and are known to react with protein or DNA in human beings, but their reactions with endogenous metabolites are rarely understood. Currently, a viable platform is demanded for discovering their reaction products since their efficacy/toxicity may be altered after the reaction. We aim to develop a platform for identifying unknown abiotic or biotransformation products for these reactive compounds. Based on stable isotope-labeling (SIL) metabolomics, we have developed a novel and robust analytical platform, reactive compound transformation profiler (RTP), which can automatically analyze preannotated high-resolution mass spectrometry (LC-HRMS) data sets and uncover probable transformation products. Generally, RTP consists of four complementary steps: (1) selecting peak pairs of light and heavy-labeled products, (2) defining the "core structure mass" for possible reaction search, (3) constructing an endogenous metabolite reaction database, and (4) developing algorithms to propose the potential transformation products by searching against the database with a single-/multiple-site reaction. Its performance was validated using the reactive plasticizer bisphenol A diglycidyl ether (BADGE) in several sample matrices. This platform enabled the identification of novel transformation products while also demonstrating its capacity to filter out the false-positive signals and provide product annotation. The RTP is freely accessible at
ISSN: 0013-936X
DOI: 10.1021/acs.est.1c05262
Rights: © 2021 American Chemical Society. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:CEE Journal Articles
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