NDLI: A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

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A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

Inside back cover

Back cover

Environmental Science: Processes & Impacts Vol - 19 Issue - 2

Environmental Science: Processes & Impacts Vol - 19 Issue - 1

Environmental Science: Processes & Impacts Vol -18

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

Content Provider	Royal Society of Chemistry (RSC)
Author	Gunten, Urs Lee, Minju Schmid, Emanuel Fenner, Kathrin Blum, Lorenz C.
Copyright Year	2017
Abstract	Ozonation of secondary wastewater effluents can reduce the discharge of micropollutants by transforming their chemical structures. Therefore, a better understanding of the formation of transformation products during ozonation is important. In this study, a computer-based prediction platform for the kinetics and mechanisms of the reactions of ozone with organic compounds was developed to enable in silico predictions of transformation products. With the developed prediction platform, reaction kinetics expressed as second-order rate constants for the reactions of ozone with selected organic compounds (kO3, M−1 s−1) can be predicted based on an adapted kO3 prediction model from a previous study (Lee et al., Environ. Sci. Technol., 2015, 49, 9925–9935) (average model error of about a factor of 6 for 14 compound classes with 284 model compounds). Ozone reaction mechanisms reported in the literature have been reviewed and, using chemoinformatics tools, encoded into about 340 individual reaction rules that can be generally applied to predict the transformation products of micropollutants. Predictions for kO3 and/or transformation products were overall consistent with the experimental data for three micropollutants used as validation compounds (e.g., carbamazepine, tramadol, and triclosan). However, limitations of the current kO3 prediction platform were also identified: ambiguous assignment of the n-th highest occupied molecular orbital energy (EHOMO−n) to the reactive sites, potential errors associated with the use of a gas-phase geometry, and a poor kO3 prediction for certain compounds (cetirizine). Therefore, the current prediction tool should not be considered as a substitute for experimental studies and experimental data are still required in the future to obtain a more robust prediction model. Nonetheless, the developed prediction platform, made available as a stand-alone graphical user interface (GUI) application, will provide useful information about aqueous ozone chemistry to various groups of end-users such as environmental chemists, engineers, or toxicologists.
Starting Page	465
Ending Page	476
Page Count	12
File Format	HTM / HTML PDF
ISSN	20507887
Volume Number	19
Issue Number	3
Journal	Environmental Science: Processes & Impacts
DOI	10.1039/c6em00584e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Lee Environ Wastewater Ozone Robert E. Lee Cheminformatics Carbamazepine Tramadol Triclosan Molecular orbital Molecular geometry Cetirizine Graphical user interface Computational chemistry
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Public Health, Environmental and Occupational Health Management, Monitoring, Policy and Law

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3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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Ozone Reaction Kinetics for Water and Wastewater Systems

Platform Independent Graphical User Interface Design Platform Independent Graphical User Interface Design

Ozonation of carbamazepine and its main transformation products: product determination and reaction mechanisms.

CLASSICAL KINETIC MECHANISMS DESCRIBING HETEROGENEOUS OZONE DEPLETION

IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

Environmental fate of naproxen, carbamazepine and triclosan in wastewater, surface water and wastewater irrigated soil - Results of laboratory scale experiments.

Evaluating distributed graphical user interface communication (1999).

Distributing a platform independent graphical user interface (1998).

Future aircraft and potential effects on stratospheric ozone and climate

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

Similar Documents

Ozone Reaction Kinetics for Water and Wastewater Systems

Platform Independent Graphical User Interface Design Platform Independent Graphical User Interface Design

Ozonation of carbamazepine and its main transformation products: product determination and reaction mechanisms.

CLASSICAL KINETIC MECHANISMS DESCRIBING HETEROGENEOUS OZONE DEPLETION

IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

Environmental fate of naproxen, carbamazepine and triclosan in wastewater, surface water and wastewater irrigated soil - Results of laboratory scale experiments.

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A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms