Defining the molecular properties of N-nitrosodimethylamine (NDMA) precursors using computational chemistry
- Submitting institution
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The University of Surrey
- Unit of assessment
- 12 - Engineering
- Output identifier
- 9023935_1
- Type
- D - Journal article
- DOI
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10.1039/C7EW00068E
- Title of journal
- Environmental Science: Water Research & Technology
- Article number
- -
- First page
- 502-512
- Volume
- 3
- Issue
- 3
- ISSN
- 2053-1419
- Open access status
- Compliant
- Month of publication
- -
- Year of publication
- 2017
- URL
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- Supplementary information
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- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
-
- Research group(s)
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- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- To the best of our knowledge, this study is the first to use computational chemistry to define the molecular properties of amines which generate the potent carcinogen N-nitrosodimethylamine (NDMA) during chloramination of drinking water. The theoretical methodology enabled the identification of two chemicals which were subsequently tested experimentally and confirmed as potent NDMA precursors: rivastigmine, a therapeutic, and conessine, a naturally occurring species. More broadly, it illustrates how computational chemistry can complement traditional experimental research in the area of water quality engineering by providing insight into the reactivity and fate of specific aquatic contaminants.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -