title: In silico environmental chemical science: properties and processes from statistical and computational modelling.
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.
authors.affiliation: Institute of Environmental Health, Oregon Health & Science University, 3181 SW Sam Jackson Park Road, Portland, OR 97239, USA. tratnyek@ohsu.edu.
authors.forename: Paul G
authors.identifier: http://orcid.org/0000-0001-8818-6417
authors.initials: PG
authors.lastname: Tratnyek
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA.
authors.forename: Eric J
authors.initials: EJ
authors.lastname: Bylaska
authors.affiliation: National Exposure Assessment Laboratory, U.S. Environmental Protection Agency, 960 College Station Road, Athens, GA 30605, USA.
authors.forename: Eric J
authors.initials: EJ
authors.lastname: Weber
mesh_terms: D019295:Computational Biology; D003198:Computer Simulation; D004463:Ecology / Q000379:methods* / Q000706:statistics & numerical data; D004785:Environmental Pollutants / Q000737:chemistry / Q000633:toxicity; D006801:Humans; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants