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Issue 3, 2017
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In silico environmental chemical science: properties and processes from statistical and computational modelling

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Abstract

Quantitative structure–activity relationships (QSARs) have long been used in the environmental sciences. More recently, molecular modeling and chemoinformatic methods have become widespread. These methods have the potential to expand and accelerate advances in environmental chemistry because they complement observational and experimental data with “in silico” results and analysis. The opportunities and challenges that arise at the intersection between statistical and theoretical in silico methods are most apparent in the context of properties that determine the environmental fate and effects of chemical contaminants (degradation rate constants, partition coefficients, toxicities, etc.). The main example of this is the calibration of QSARs using descriptor variable data calculated from molecular modeling, which can make QSARs more useful for predicting property data that are unavailable, but also can make them more powerful tools for diagnosis of fate determining pathways and mechanisms. Emerging opportunities for “in silico environmental chemical science” are to move beyond the calculation of specific chemical properties using statistical models and toward more fully in silico models, prediction of transformation pathways and products, incorporation of environmental factors into model predictions, integration of databases and predictive models into more comprehensive and efficient tools for exposure assessment, and extending the applicability of all the above from chemicals to biologicals and materials.

Graphical abstract: In silico environmental chemical science: properties and processes from statistical and computational modelling

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Publication details

The article was received on 02 Feb 2017, accepted on 21 Feb 2017 and first published on 24 Feb 2017


Article type: Perspective
DOI: 10.1039/C7EM00053G
Citation: Environ. Sci.: Processes Impacts, 2017,19, 188-202
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    In silico environmental chemical science: properties and processes from statistical and computational modelling

    P. G. Tratnyek, E. J. Bylaska and E. J. Weber, Environ. Sci.: Processes Impacts, 2017, 19, 188
    DOI: 10.1039/C7EM00053G

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