Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water-Air Interface.

The tendency of organic contaminants (OCs) to partition between different phases is a key set of properties that underlie their human and ecological health impacts and the success of remediation efforts. A significant challenge associated with these efforts is the need for accurate partitioning data for an ever-expanding list of OCs and breakdown products. All-atom molecular dynamics (MD) simulations have the potential to help generate these data, but existing studies have applied these techniques only to a limited variety of OCs. Here, we use established MD simulation approaches to examine the partitioning of 82 OCs, including many compounds of critical concern, at the water-air interface. Our predictions of the Henry's law constant (KH) and interfacial adsorption coefficients (Kiw, Kia) correlate strongly with experimental results, indicating that MD simulations can be used to predict KH, Kiw, and Kia values with mean absolute deviations of 1.1, 0.3, and 0.3 logarithmic units after correcting for systematic bias, respectively. A library of MD simulation input files for the examined OCs is provided to facilitate future investigations of the partitioning of these compounds in the presence of other phases.

Practice style traits of student occupational therapists and physical therapists.

BACKGROUND: Intensive efforts are aimed at understanding student attributes in anticipation that this will lead to effective knowledge translation (KT) strategies. One attribute of interest is practice style trait: four have been identified ranging from the seeker, who is driven by scientific evidence, to the pragmatist, who is driven by practicality. PURPOSE: To identify the prevalence of the four traits among student clinicians and explore associations between these traits, clinician characteristics and practice behaviours. METHODS: Ninety-two occupational therapy and 86 physical therapy students completed a survey that elicited information on traits, clinician characteristics, and practice behaviours. FINDINGS: The most prevalent trait was pragmatic, the least, seeker at <1%. The most prevalent reason for choosing an intervention was "it was used by my clinical supervisor". IMPLICATIONS: Educators should carefully reconsider the implication of using KT strategies that cater primarily to seekers. Research is warranted to explore the impact of matching educational strategies to traits.