环境污染物计算毒理学分析及环境行为模拟研究进展

根据国内外研究报道,系统地总结了计算毒理学和化合物环境行为模拟在环境科学领域的研究进展,包括二者的概念、理论、研究方法以及在环境研究中的应用;分析了计算毒理学和化合物环境行为模拟在发展中所面临的挑战,并提出对策;展望了计算毒理学和化合物环境行为模拟在环境研究中的发展前景。     

Perceived mastery climate,felt trust,and knowledge sharing

Interpersonal trust is associated with a range of adaptive outcomes, including knowledge sharing. However, to date, our knowledge of antecedents and consequences of employees feeling trusted by supervisors in organizations remains limited. On the basis of a multisource, multiwave field study among 956 employees from 5 Norwegian organizations, we examined the predictive roles of perceived mastery climate and employee felt trust for employees' knowledge sharing. Drawing on the achievement goal theory, we develop and test a model to demonstrate that when employees perceive a mastery climate, they are more likely to feel trusted by their supervisors at both the individual and group levels. Moreover, the relationship between employees' perceptions of a mastery climate and supervisor‐rated knowledge sharing is mediated by perceptions of being trusted by the supervisor. Theoretical contributions and practical implications of our findings are discussed.     

Evaluation of geometrically personalized THUMS pedestrian model response against sedan–pedestrian PMHS impact test data

Objective: Evaluating the biofidelity of pedestrian finite element models (PFEM) using postmortem human subjects (PMHS) is a challenge because differences in anthropometry between PMHS and PFEM could limit a model's capability to accurately capture cadaveric responses. Geometrical personalization via morphing can modify the PFEM geometry to match the specific PMHS anthropometry, which could alleviate this issue. In this study, the Total Human Model for Safety (THUMS) PFEM (Ver 4.01) was compared to the cadaveric response in vehicle–pedestrian impacts using geometrically personalized models.

Methods: The AM50 THUMS PFEM was used as the baseline model, and 2 morphed PFEM were created to the anthropometric specifications of 2 obese PMHS used in a previous pedestrian impact study with a mid-size sedan. The same measurements as those obtained during the PMHS tests were calculated from the simulations (kinematics, accelerations, strains), and biofidelity metrics based on signals correlation (correlation and analysis, CORA) were established to compare the response of the models to the experiments. Injury outcomes were predicted deterministically (through strain-based threshold) and probabilistically (with injury risk functions) and compared with the injuries reported in the necropsy.

Results: The baseline model could not accurately capture all aspects of the PMHS kinematics, strain, and injury risks, whereas the morphed models reproduced biofidelic response in terms of trajectory (CORA score = 0.927 ± 0.092), velocities (0.975 ± 0.027), accelerations (0.862 ± 0.072), and strains (0.707 ± 0.143). The personalized THUMS models also generally predicted injuries consistent with those identified during posttest autopsy.

Conclusions: The study highlights the need to control for pedestrian anthropometry when validating pedestrian human body models against PMHS data. The information provided in the current study could be useful for improving model biofidelity for vehicle–pedestrian impact scenarios.     

Hot,Salty Water: A Confluence of Issues in Managing Stormwater Runoff for Urban Streams

Research increasingly highlights cause and effect relationships between urbanization and stream conditions are complex and highly variable across physical and biological regions. Research also demonstrates stormwater runoff is a key causal agent in altering stream conditions in urban settings. More specifically, thermal pollution and high salt levels are two consequences of urbanization and subsequent runoff. This study describes a demonstration model populated with data from a high gradient headwaters stream. The model was designed to explain surface water‐groundwater dynamics related to salinity and thermal pollution. Modeled scenarios show long‐term additive impacts from salt application and suggest reducing flow rates, as stormwater management practices are typically designed to do, have the potential to greatly reduce salt concentrations and simultaneously reduce thermal pollution. This demonstration model offers planners and managers reason to be confident that stormwater management efforts can have positive impacts.     

Probabilistic Flood Inundation Forecasting Using Rating Curve Libraries

One approach for performing uncertainty assessment in flood inundation modeling is to use an ensemble of models with different conceptualizations, parameters, and initial and boundary conditions that capture the factors contributing to uncertainty. However, the high computational expense of many hydraulic models renders their use impractical for ensemble forecasting. To address this challenge, we developed a rating curve library method for flood inundation forecasting. This method involves pre‐running a hydraulic model using multiple inflows and extracting rating curves, which prescribe a relation between streamflow and stage at various cross sections along a river reach. For a given streamflow, flood stage at each cross section is interpolated from the pre‐computed rating curve library to delineate flood inundation depths and extents at a lower computational cost. In this article, we describe the workflow for our rating curve library method and the Rating Curve based Automatic Flood Forecasting (RCAFF) software that automates this workflow. We also investigate the feasibility of using this method to transform ensemble streamflow forecasts into local, probabilistic flood inundation delineations for the Onion and Shoal Creeks in Austin, Texas. While our results show water surface elevations from RCAFF are comparable to those from the hydraulic models, the ensemble streamflow forecasts used as inputs to RCAFF are the largest source of uncertainty in predicting observed floods.     

Constraining SWAT Calibration with Remotely Sensed Evapotranspiration Data

Historically, many watershed studies have been based on using the streamflow flux, typically from a single gauge at the basin's outlet, to support calibration. In this setting, there is great potential for equifinality of parameters during the optimization process, especially for parameters that are not directly related to streamflow. Therefore, some of the optimal parameter values achieved during the autocalibration process may be physically unrealistic. In recent decades a vast array of data from land surface models and remote sensing platforms can help to constrain hydrologic fluxes such as evapotranspiration (ET). While the spatial resolution of these ancillary datasets varies, the continuous spatial coverage of these gridded datasets provides flux measurements across the entire basin, in stark contrast to point‐based streamflow data. This study uses Global Land Evaporation: the Amsterdam Model data to constrain Soil and Water Assessment Tool parameter values associated with ET to a more physically realistic range. The study area is the Little Washita River Experimental Watershed, in southern Oklahoma. Traditional objective metrics such as the Nash‐Sutcliffe coefficients record no performance improvement after application of this method. However, there is a dramatic increase in the number of days with receding flow where simulations match observed streamflow.     

Does the Temporal Resolution of Precipitation Input Influence the Simulated Hydrological Components Employing the SWAT Model?

This study aimed to evaluate the influence of sub‐daily precipitation time steps on model performance and hydrological components by applying the Green and Ampt infiltration method using the Soil and Water Assessment Tool (SWAT). Precipitation was measured at a resolution of 0.1 mm and aggregated to 5‐, 15‐, 30‐, and 60‐min time steps. Daily discharge data over a 10‐year period were used to calibrate and validate the model. Following a global sensitivity analysis, relevant parameters were optimized through an automatic calibration procedure using SWAT‐CUP for each time step. Daily performance statistics were almost equal among all four time steps (NSE ≈ 0.47). Discharge mainly consisted of groundwater flow (55%) and tile flow (42%), in reasonable proportions for the investigated catchment. In conclusion, model outputs were almost identical, showing simulations responded nearly independently of the chosen precipitation time step. This held true for (1) the selection of sensitive parameters, (2) performance statistics, (3) the shape of the hydrographs, and (4) flow components. However, a scenario analysis revealed that the precipitation time step becomes important when saturated hydraulic conductivities are low and curve numbers are high. The study suggests that there is no need in using precipitation time steps <1 h for lowland catchments dominated by soils with a low surface runoff potential if daily flow values are being considered. Editor's note : This paper is part of the featured series on SWAT Applications for Emerging Hydrologic and Water Quality Challenges. See the February 2017 issue for the introduction and background to the series.     

Watershed Regressions for Pesticides (warp) Models for Predicting Atrazine Concentrations in Corn Belt Streams1

Stone, Wesley W. and Robert J. Gilliom, 2012. Watershed Regressions for Pesticides (WARP) Models for Predicting Atrazine Concentrations in Corn Belt Streams. Journal of the American Water Resources Association (JAWRA) 48(5): 970‐986. DOI: 10.1111/j.1752‐1688.2012.00661.x Abstract: Watershed Regressions for Pesticides (WARP) models, previously developed for atrazine at the national scale, are improved for application to the United States (U.S.) Corn Belt region by developing region‐specific models that include watershed characteristics that are influential in predicting atrazine concentration statistics within the Corn Belt. WARP models for the Corn Belt (WARP‐CB) were developed for annual maximum moving‐average (14‐, 21‐, 30‐, 60‐, and 90‐day durations) and annual 95th‐percentile atrazine concentrations in streams of the Corn Belt region. The WARP‐CB models accounted for 53 to 62% of the variability in the various concentration statistics among the model‐development sites. Model predictions were within a factor of 5 of the observed concentration statistic for over 90% of the model‐development sites. The WARP‐CB residuals and uncertainty are lower than those of the National WARP model for the same sites. Although atrazine‐use intensity is the most important explanatory variable in the National WARP models, it is not a significant variable in the WARP‐CB models. The WARP‐CB models provide improved predictions for Corn Belt streams draining watersheds with atrazine‐use intensities of 17 kg/km² of watershed area or greater.     

Comparison of Stream Invertebrate Response Models for Bioassessment Metrics1

Waite, Ian R., Jonathan G. Kennen, Jason T. May, Larry R. Brown, Thomas F. Cuffney, Kimberly A. Jones, and James L. Orlando, 2012. Comparison of Stream Invertebrate Response Models for Bioassessment Metrics. Journal of the American Water Resources Association (JAWRA) 48(3): 570-583. DOI: 10.1111/j.1752-1688.2011.00632.x Abstract: We aggregated invertebrate data from various sources to assemble data for modeling in two ecoregions in Oregon and one in California. Our goal was to compare the performance of models developed using multiple linear regression (MLR) techniques with models developed using three relatively new techniques: classification and regression trees (CART), random forest (RF), and boosted regression trees (BRT). We used tolerance of taxa based on richness (RICHTOL) and ratio of observed to expected taxa (O/E) as response variables and land use/land cover as explanatory variables. Responses were generally linear; therefore, there was little improvement to the MLR models when compared to models using CART and RF. In general, the four modeling techniques (MLR, CART, RF, and BRT) consistently selected the same primary explanatory variables for each region. However, results from the BRT models showed significant improvement over the MLR models for each region; increases in R² from 0.09 to 0.20. The O/E metric that was derived from models specifically calibrated for Oregon consistently had lower R² values than RICHTOL for the two regions tested. Modeled O/E R² values were between 0.06 and 0.10 lower for each of the four modeling methods applied in the Willamette Valley and were between 0.19 and 0.36 points lower for the Blue Mountains. As a result, BRT models may indeed represent a good alternative to MLR for modeling species distribution relative to environmental variables.     

Modeling urban films using a dynamic multimedia fugacity model

A thin film coats impervious urban surfaces that can act as a source or sink of organic pollutants to the greater environment. We review recent developments in the understanding of film and film-associated pollutant behavior and incorporate them into an unsteady-state version of the fugacity based Multimedia Urban Model (MUM), focusing on detailed considerations of surface film dynamics. The model is used to explore the conditions under which these atmospherically-derived films act as a temporary source of chemicals to the air and/or storm water. Assuming film growth of 2.1 nm d⁻¹ (Wu et al., 2008a), PCB congeners 28 and 180 reach air-film equilibrium within hours and days, respectively. The model results suggest that the film acts as a temporary sink of chemicals from air during dry and cool weather, as a source to air in warmer weather, and as a source to storm water and soil during rain events. Using the downtown area of the City of Toronto Canada, as a case study, the model estimates that nearly 1 g d⁻¹ of ∑₅PCBs are transferred from air to film to storm water.