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https://hdl.handle.net/10356/162439
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. https://dx.doi.org/10.1021/acs.est.1c05262 | Project: | 04SBS000714N025 04MNP000567C120EOM01 |
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 https://github.com/FangLabNTU/Reactive-Compound-Transformation-Profiler-RTP-. | URI: | https://hdl.handle.net/10356/162439 | ISSN: | 0013-936X | DOI: | 10.1021/acs.est.1c05262 | Schools: | School of Civil and Environmental Engineering School of Computer Science and Engineering Lee Kong Chian School of Medicine (LKCMedicine) |
Research Centres: | Singapore Phenome Centre Nanyang Environment and Water Research Institute |
Rights: | © 2021 American Chemical Society. All rights reserved. | Fulltext Permission: | none | Fulltext Availability: | No Fulltext |
Appears in Collections: | CEE Journal Articles LKCMedicine Journal Articles NEWRI Journal Articles SCSE Journal Articles |
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