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At least 1,243 records · Page 69

Development of a physiologically based pharmacokinetic model for assessment of human exposure to bisphenol A

A previously developed physiologically based pharmacokinetic (PBPK) model for bisphenol A (BPA) in adult rhesus monkeys was modified to characterize the pharmacokinetics of BPA and its phase II conjugates in adult humans following oral ingestion. Coupled with in vitro studies on BPA metabolism in the liver and the small intestine, the PBPK model was parameterized using oral pharmacokinetic data with deuterated-BPA (d{sub 6}-BPA) delivered in cookies to adult humans after overnight fasting. The availability of the serum concentration time course of unconjugated d{sub 6}-BPA offered direct empirical evidence for the calibration of BPA model parameters. The recalibrated PBPK adult human model for BPA was then evaluated against published human pharmacokinetic studies with BPA. A hypothesis of decreased oral uptake was needed to account for the reduced peak levels observed in adult humans, where d{sub 6}-BPA was delivered in soup and food was provided prior to BPA ingestion, suggesting the potential impact of dosing vehicles and/or fasting on BPA disposition. With the incorporation of Monte Carlo analysis, the recalibrated adult human model was used to address the inter-individual variability in the internal dose metrics of BPA for the U.S. general population. Model-predicted peak BPA serum levels were in the range of pM, with 95% of human variability falling within an order of magnitude. This recalibrated PBPK model for BPA in adult humans provides a scientific basis for assessing human exposure to BPA that can serve to minimize uncertainties incurred during extrapolations across doses and species. - Highlights: • A PBPK model predicts the kinetics of bisphenol A (BPA) in adult humans. • Serum concentrations of aglycone BPA are available for model calibration. • Model predicted peak BPA serum levels for adult humans were in the range of pM. • Model predicted 95% of human variability fell within an order of magnitude.

60 APPLIED LIFE SCIENCES↗

Revisiting the validity of eddy viscosity models for predicting airflow over water waves

In this study, we revisit the validity of eddy viscosity models for predicting wave-induced airflow disturbances over ocean surface waves. We first derive a turbulence curvilinear model for the phase-averaged Navier–Stokes equations, extending the work of Cao, Deng & Shen (2020 J. Fluid Mech. 901, A27), by incorporating turbulence stress terms previously neglected in the linearised viscous curvilinear model. To verify our formulation, we perform a priori tests by numerically solving the model using mean wind and turbulence stress profiles from large-eddy simulations (LES) of airflow over waves across various wave ages. Results show that including turbulence stress terms improves wave-induced airflow predictions compared with the previous viscous curvilinear model. We further show that using a standard mixing-length eddy viscosity yields inaccurate predictions at certain wave ages, as it fails to capture wave-induced turbulence, which fundamentally differs from mean shear-driven turbulence. The LES data show that accurate representations of wave-induced stresses require a complex-valued eddy viscosity. The maximum magnitude of this eddy viscosity scales as ∼𝑢 𝜏 ⁢𝜁 𝑖𝑛𝑛𝑒𝑟 , where 𝑢 𝜏 is the friction velocity and 𝜁 𝑖𝑛𝑛𝑒𝑟 is the inner-layer thickness, the height at which the eddy-turnover time matches the wave advection time scale. This scaling aligns with the prediction by Belcher & Hunt (1993 J. Fluid Mech. 251, 109–148). Overall, the findings demonstrate that traditional eddy viscosity models are inadequate for capturing wave-induced turbulence. More sophisticated turbulence models are essential for the accurate prediction of airflow disturbances and form drag in wind–wave interaction models.

16 TIDAL AND WAVE POWER↗

The Relation Between Atmospheric Humidity and Temperature Trends for Stratospheric Water

We analyze the relation between atmospheric temperature and water vapor-a fundamental component of the global climate system-for stratospheric water vapor (SWV). We compare measurements of SWV (and methane where available) over the period 1980-2011 from NOAA balloon-borne frostpoint hygrometer (NOAA-FPH), SAGE II, Halogen Occultation Experiment (HALOE), Microwave Limb Sounder (MLS)/Aura, and Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS) to model predictions based on troposphere-to-stratosphere transport from ERA-Interim, and temperatures from ERA-Interim, Modern Era Retrospective-Analysis (MERRA), Climate Forecast System Reanalysis (CFSR), Radiosonde Atmospheric Temperature Products for Assessing Climate (RATPAC), HadAT2, and RICHv1.5. All model predictions are dry biased. The interannual anomalies of the model predictions show periods of fairly regular oscillations, alternating with more quiescent periods and a few large-amplitude oscillations. They all agree well (correlation coefficients 0.9 and larger) with observations for higherfrequency variations (periods up to 2-3 years). Differences between SWV observations, and temperature data, respectively, render analysis of the model minus observation residual difficult. However, we find fairly well-defined periods of drifts in the residuals. For the 1980s, model predictions differ most, and only the calculation with ERA-Interim temperatures is roughly within observational uncertainties. All model predictions show a drying relative to HALOE in the 1990s, followed by a moistening in the early 2000s. Drifts to NOAA-FPH are similar (but stronger), whereas no drift is present against SAGE II. As a result, the model calculations have a less pronounced drop in SWV in 2000 than HALOE. From the mid-2000s onward, models and observations agree reasonably, and some differences can be traced to problems in the temperature data. These results indicate that both SWV and temperature data may still suffer from artifacts that need to be resolved in order to answer the question whether the large-scale flow and temperature field is sufficient to explain water entering the stratosphere.

Fueglistaler, S.↗

Spectroscopic Detection of COClF in the Tropical and Mid-Latitude Lower Stratosphere

We report retrievals of COClF (carbonyl chlorofluoride) based on atmospheric chemistry experiment (ACE) solar occultation spectra recorded at tropical and mid-latitudes during 2004-2005. The COClF molecule is a temporary reservoir of both chlorine and fluorine and has not been measured previously by remote sensing. A maximum COClF mixing ratio of 99.7+/-48.0 pptv (10(exp -12) per unit volume, 1 sigma) is measured at 28km for tropical and subtropical occultations (latitudes below 20deg in both hemispheres) with lower mixing ratios at both higher and lower altitudes. Northern hemisphere mid-latitude mixing ratios (30-50degN) resulted in an average profile with a peak mixing ratio of 51.7+/-32.1 pptv, 1 sigma, at 27 km, also decreasing above and below that altitude. We compare the measured average profiles with the one reported set of in situ lower stratospheric mid-latitude measurements from 1986 and 1987, a previous two-dimensional (2-D) model calculation for 1987 and 1993, and a 2-D-model prediction for 2004. The measured average tropical profile is in close agreement with the model prediction; the northern mid-latitude profile is also consistent, although the peak in the measured profile occurs at a higher altitude (2.5-4.5km offset) than in the model prediction. Seasonal average 2-D-model predictions of the COClF stratospheric distribution for 2004 are also reported.

Rinsland, Curtis P.↗

A Model for Predicting Thermoelectric Properties of Bi2Te3

A parameterized orthogonal tight-binding mathematical model of the quantum electronic structure of the bismuth telluride molecule has been devised for use in conjunction with a semiclassical transport model in predicting the thermoelectric properties of doped bismuth telluride. This model is expected to be useful in designing and analyzing Bi2Te3 thermoelectric devices, including ones that contain such nano - structures as quantum wells and wires. In addition, the understanding gained in the use of this model can be expected to lead to the development of better models that could be useful for developing other thermoelectric materials and devices having enhanced thermoelectric properties. Bi2Te3 is one of the best bulk thermoelectric materials and is widely used in commercial thermoelectric devices. Most prior theoretical studies of the thermoelectric properties of Bi2Te3 have involved either continuum models or ab-initio models. Continuum models are computationally very efficient, but do not account for atomic-level effects. Ab-initio models are atomistic by definition, but do not scale well in that computation times increase excessively with increasing numbers of atoms. The present tight-binding model bridges the gap between the well-scalable but non-atomistic continuum models and the atomistic but poorly scalable ab-initio models: The present tight-binding model is atomistic, yet also computationally efficient because of the reduced (relative to an ab-initio model) number of basis orbitals and flexible parameterization of the Hamiltonian.

Lee, Seungwon↗

Centipod WEC, Advanced Controls, WaveDyn Models

Archive containing the WaveDyn models used for analysis of the Centipod WEC with and without Advanced Controls, i.e. the WaveDyn files contain a baseline model which can be run alone, and a model predictive control (MPC) model which must be run when connected to the MPC controller. The controller dynamic link library (DLL) is also contained within this archive. The code archive for the MPC controller is linked in this submission.

16 TIDAL AND WAVE POWER↗

An Energy Balance Model to Predict Chemical Partitioning in a Photosynthetic Microbial Mat

Studies of biosignature formation in photosynthetic microbial mat communities offer potentially useful insights with regards to both solar and extrasolar astrobiology. Biosignature formation in such systems results from the chemical transformation of photosynthetically fixed carbon by accessory microorganisms. This fixed carbon represents a source not only of reducing power, but also energy, to these organisms, so that chemical and energy budgets should be coupled. We tested this hypothesis by applying an energy balance model to predict the fate of photosynthetic productivity under dark, anoxic conditions. Fermentation of photosynthetically fixed carbon is taken to be the only source of energy available to cyanobacteria in the absence of light and oxygen, and nitrogen fixation is the principal energy demand. The alternate fate for fixed carbon is to build cyanobacterial biomass with Redfield C:N ratio. The model predicts that, under completely nitrogen-limited conditions, growth is optimized when 78% of fixed carbon stores are directed into fermentative energy generation, with the remainder allocated to growth. These predictions were compared to measurements made on microbial mats that are known to be both nitrogen-limited and populated by actively nitrogen-fixing cyanobacteria. In these mats, under dark, anoxic conditions, 82% of fixed carbon stores were diverted into fermentation. The close agreement between these independent approaches suggests that energy balance models may provide a quantitative means of predicting chemical partitioning within such systems - an important step towards understanding how biological productivity is ultimately partitioned into biosignature compounds.

Hoehler, Tori M.↗

Mapping tree height in complex terrain of northern China using ultra-high-resolution images

Tree height is a key parameter for estimating forest biomass and carbon sequestration. In recent years, notable progress has been made in mapping tree height using satellite imagery. However, existing tree height products show low accuracy in mountainous and complex terrains, and few studies typically addressed tree height estimations in mountain areas. This study examines the Mentougou district of Beijing, China, characterized by complex terrain and mountainous landscapes. We analyzed two methods for estimating tree height: one using only spectral features and another combining spectral features with topographic factors (elevation, slope, aspect). We used 3-m resolution PlanetScope 8-band multispectral imagery, with 710 field-measured individual tree heights averaged to obtain 471 pixel-level tree height values as ground-truth, to develop tree height prediction models using eXtreme Gradient Boosting (XGBoost), Random Forest (RF), and Gradient Boosting Machine (GBM) models. The results show that the XGBoost model consistently presented the highest accuracy for both methods evaluated. Specifically, the XGBoost model that combined spectral data with elevation and slope variables with an R² of 0.75 and an RMSE of 2.69 m. Using the XGBoost model, we generated the tree height map for the Mentougou area at 3 m resolution, showing tree heights ranging from 0.5 to 30.4 m, and the model’s prediction error standard deviations ranged from 2.50 to 4.71 m, indicating reliable performance across varied terrain. Additionally, we compared and evaluated the global tree height products, identifying limitations in the accuracy within complex terrains. This study demonstrates the potential for accurately predicting tree heights by combining high-resolution multispectral satellites with a terrain factor modeling approach.

Complex terrain↗

CDF and PDF Comparison Between Humacao, Puerto Rico and Florida

The knowledge of the atmospherics phenomenon is an important part in the communication system. The principal factor that contributes to the attenuation in a Ka band communication system is the rain attenuation. We have four years of tropical region observations. The data in the tropical region was taken in Humacao, Puerto Rico. Previous data had been collected at various climate regions such as desserts, template area and sub-tropical regions. Figure 1 shows the ITU-R rain zone map for North America. Rain rates are important to the rain attenuation prediction models. The models that predict attenuation generally are of two different kinds. The first one is the regression models. By using a data set these models provide an idea of the observed attenuation and rain rates distribution in the present, past and future. The second kinds of models are physical models which use the probability density functions (PDF).

Gonzalez-Rodriguez, Rosana↗

Updates to the Predictive Materials Modeling Software Tools

Updates on NASA's efforts to build predictive material models from the micro-scale to the macro-scale are presented. To complement the mission design cycle process and reduce the need for extensive testing, NASA is developing modeling and simulation tools that enable characterizing material properties and response to hot plasma experienced during atmospheric entry. The PuMA (microstructure analysis), PATO (macroscale material response), SPARTA (direct simulation Monte Carlo) and ARCHeS (arc heater modeling) codes are described. A range of applications, encompassing calculating effective material properties, study of high shear boundary layer flow over woven materials, new model of silicone-based coatings, new model of mechanical erosion, as well as approach to loose multi-physics coupling, are presented.

material modeling↗

Development of models for predicting Torsade de Pointes cardiac arrhythmias using perceptron neural networks

Background: Blockage of some ion channels and in particular, the hERG (human Ether-a’-go-go-Related Gene) cardiac potassium channel delays cardiac repolarization and can induce arrhythmia. In some cases it leads to a potentially life-threatening arrhythmia known as Torsade de Pointes (TdP). Therefore recognizing drugs with TdP risk is essential. Candidate drugs that are determined not to cause cardiac ion channel blockage are more likely to pass successfully through clinical phases II and III trials (and preclinical work) and not be withdrawn even later from the marketplace due to cardiotoxic effects. The objective of the present study is to develop an SAR (Structure-Activity Relationship) model that can be used as an early screen for torsadogenic (causing TdP arrhythmias) potential in drug candidates. The method is performed using descriptors comprised of atomic NMR chemical shifts (13C and 15N NMR) and corresponding interatomic distances which are combined into a 3D abstract space matrix. The method is called 3D-SDAR (3-dimensional spectral data-activity relationship) and can be interrogated to identify molecular features responsible for the activity, which can in turn yield simplified hERG toxicophores. A dataset of 55 hERG potassium channel inhibitors collected from Kramer et al. consisting of 32 drugs with TdP risk and 23 with no TdP risk was used for training the 3D-SDAR model. Results: An artificial neural network (ANN) with multilayer perceptron was used to define collinearities among the independent 3D-SDAR features. A composite model from 200 random iterations with 25% of the molecules in each case yielded the following figures of merit: training, 99.2%; internal test sets, 66.7%; external (blind validation) test set, 68. 4%. In the external test set, 70.3% of positive TdP drugs were correctly predicted. Moreover, toxicophores were generated from TdP drugs. Conclusion: A 3D-SDAR was successfully used to build a predictive model for drug-induced torsadogenic and non-torsadogenic drugs based on 55 compounds. The model was tested in 38 external drugs.

59 BASIC BIOLOGICAL SCIENCES↗

A Statistical Model to Predict the Extratropical Transition of Tropical Cyclones

This paper introduces a logistic regression model for the extratropical transition(ET) of tropical cyclones in the North Atlantic and the Western North Pacific, using elastic net regularization to select predictors and estimate coefficients.Predictors are chosen from the 1979-2017 best track and reanalysis datasets, and verification is done against the tropical/extratropical labels in the best track data. In an independent test set, the model skillfully predicts ET at lead times up to two days, with latitude and sea surface temperature as its most important predictors. At a lead time of 24 h, it predicts ET with a Matthews correlation coefficient of 0.4 in the North Atlantic, and 0.6 in the Western North Pacific. It identifies 80% of storms undergoing ET in the North Atlantic, and 92% of those in the Western North Pacific. 90% of transition time errors are less than 24 h. Select examples of the model's performance on individual storms illustrate its strengths and weaknesses.Two versions of the model are presented: an "operational model" that may provide baseline guidance for operational forecasts, and a "hazard model"that can be integrated into statistical TC risk models. As instantaneous diagnostics for tropical/extratropical status, both models' zero lead time predictions perform about as well as the widely used Cyclone Phase Space (CPS) in the Western North Pacific and better than the CPS in the North Atlantic, and predict the timings of the transitions better than CPS in both basins.

Melanie Bieli↗

CEDAR-GEM Challenge for Systematic Assessment of Ionosphere/Thermosphere Models in Predicting TEC During the 2006 December Storm Event

In order to assess current modeling capability of reproducing storm impacts on total electron content (TEC), we considered quantities such as TEC, TEC changes compared to quiet time values, and the maximum value of the TEC and TEC changes during a storm. We compared the quantities obtained from ionospheric models against ground-based GPS TEC measurements during the 2006 AGU storm event (14-15 December 2006) in the selected eight longitude sectors. We used 15 simulations obtained from eight ionospheric models, including empirical, physics-based, coupled ionosphere-thermosphere, and data assimilation models. To quantitatively evaluate performance of the models in TEC prediction during the storm, we calculated skill scores such as RMS error, Normalized RMS error (NRMSE), ratio of the modeled to observed maximum increase (Yield), and the difference between the modeled peak time and observed peak time. Furthermore, to investigate latitudinal dependence of the performance of the models, the skill scores were calculated for five latitude regions. Our study shows that RMSE of TEC and TEC changes of the model simulations range from about 3 TECU (total electron content unit, 1 TECU = 1016 el m2) (in high latitudes) to about 13 TECU (in low latitudes), which is larger than latitudinal average GPS TEC error of about 2 TECU. Most model simulations predict TEC better than TEC changes in terms of NRMSE and the difference in peak time, while the opposite holds true in terms of Yield. Model performance strongly depends on the quantities considered, the type of metrics used, and the latitude considered.

Shim, J. S.↗

Flux balance modeling to predict bacterial survival during pulsed-activity events

Abstract. Desert biological soil crusts (BSCs) are cyanobacteria-dominated surface soil microbial communities common to plant interspaces in arid environments. The capability to significantly dampen their metabolism allows them to exist for extended periods in a desiccated dormant state that is highly robust to environmental stresses. However, within minutes of wetting, metabolic functions reboot, maximizing activity during infrequent permissive periods. Microcoleus vaginatus, a primary producer within the crust ecosystem and an early colonizer, initiates crust formation by binding particles in the upper layer of soil via exopolysaccharides, making microbial dominated biological soil crusts highly dependent on the viability of this organism. Previous studies have suggested that biopolymers play a central role in the survival of this organism by powering resuscitation, rapidly forming compatible solutes, and fueling metabolic activity in dark, hydrated conditions. To elucidate the mechanism of this phenomenon and provide a basis for future modeling of BSCs, we developed a manually curated, genome-scale metabolic model of Microcoleus vaginatus (iNJ1153). To validate this model, gas chromatography–mass spectroscopy (GC–MS) and liquid chromatography–mass spectroscopy (LC–MS) were used to characterize the rate of biopolymer accumulation and depletion in in hydrated Microcoleus vaginatus under light and dark conditions. Constraint-based flux balance analysis showed agreement between model predictions and experimental reaction fluxes. A significant amount of consumed carbon and light energy is invested into storage molecules glycogen and polyphosphate, while β-polyhydroxybutyrate may function as a secondary resource. Pseudo-steady-state modeling suggests that glycogen, the primary carbon source with the fastest depletion rate, will be exhausted if M. vaginatus experiences dark wetting events 4 times longer than light wetting events.

59 BASIC BIOLOGICAL SCIENCES↗

Mechanisms of radiation-induced segregation around He bubbles in a Fe-Cr-Ni crystal

We report that Fe-15Cr-15Ni (wt.%) austenitic stainless steel was irradiated with 200 keV 4 He + ions to a fluence of 5 × 10 16 /cm 2 at 500 °C. Radiation-induced segregation (RIS) at He bubbles in the irradiated steel was measured using Energy Dispersive X-ray Spectroscopy (EDS) coupled with Scanning Transmission Electron Microscopy (STEM). The RIS measurements exhibited an enrichment of Ni and a depletion of Cr and Fe at the bubbles. To determine the underlying mechanisms of the RIS, the prediction of the Marwick model was compared with the RIS measurements. The model with parametric input in accordance with the Inverse Kirkendall effect (IKE), i.e. a preferential flux of elements associated with vacancy flux, was inadequate in explaining the observed amount of segregation of Fe, Cr and Ni. More specifically, a considerably lower ratio of the concentration gradient between Cr and Fe, $\left(\frac{∇Cr}{∇Fe}\right)$, of 0.53 was obtained from the RIS measurements versus the model-predicted value of 2.3, indicating an overestimation of Cr depletion at the bubbles by the Marwick model. To explain this difference between the model prediction and the RIS measurements, in addition to the Cr depletion at the bubbles by IKE due to the fastest diffusion via vacancy flux, a preferential interstitial flux of Cr from the matrix to the bubbles is discussed as a possible concurrently operating mechanism.

36 MATERIALS SCIENCE↗

Deep Learning Approaches for Predicting the Surface Tension of Ionic Liquids

Ionic liquids (ILs) are a novel class of solvents that have attracted significant attention due to their unique and tunable properties. Among their physiochemical characteristics, surface tension plays a critical role in various industrial applications including electrolytes, heat transfer fluids, and separation processes. However, because of the exploratory nature of IL design and the vast combinatorial space of possible anion–cation pairs, the experimental determination of these properties is often impractical, being both time-consuming and costly. To overcome these challenges, computational approaches are increasingly employed to develop accurate predictive models that can accelerate IL discovery and design. In this study, we present two deep learning (DL) models for predicting the surface tension of ILs across a broad temperature range at a constant pressure. The models use simplified molecular input line entry system, SMILES, representations of ILs to extract molecular features as inputs. Both DL models demonstrate excellent agreement with experimental data, achieving an R 2 value of 0.990 and a root-mean-square error of 0.792 mN/m. In conclusion, these results offer valuable insights for the rapid screening and rational design of ILs with tailored surface tension values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Use of a Dual-Structure Constitutive Model for Predicting the Long-Term Behavior of an Expansive Clay Buffer in a Nuclear Waste Repository

Expansive soils are suitable as backfill and buffer materials in engineered barrier systems to isolate heat-generating nuclear waste in deep geological formations. The canisters containing nuclear waste would be placed in tunnels excavated at a depth of several hundred meters. The expansive soil should provide enough swelling capacity to support the tunnel walls, thereby reducing the impact of the excavation-damaged zone on the long-term mechanical and flow-barrier performance. In addition to their swelling capacity, expansive soils are characterized by accumulating irreversible strain on suction cycles and by effects of microstructural swelling on water permeability that for backfill or buffer materials can significantly delay the time it takes to reach full saturation. In order to simulate these characteristics of expansive soils, a dual-structure constitutive model that includes two porosity levels is necessary. The authors present the formulation of a dual-structure model and describe its implementation into a coupled fluid flow and geomechanical numerical simulator. The authors use the Barcelona Basic Model (BBM), which is an elastoplastic constitutive model for unsaturated soils, to model the macrostructure, and it is assumed that the strains of the microstructure, which are volumetric and elastic, induce plastic strain to the macrostructure. The authors tested and demonstrated the capabilities of the implemented dual-structure model by modeling and reproducing observed behavior in two laboratory tests of expansive clay. As observed in the experiments, the simulations yielded nonreversible strain accumulation with suction cycles and a decreasing swelling capacity with increasing confining stress. Finally, the authors modeled, for the first time using a dual-structure model, the long-term (100,000 years) performance of a generic heat-generating nuclear waste repository with waste emplacement in horizontal tunnels backfilled with expansive clay and hosted in a clay rock formation. The thermo-hydro-mechanical results of the dual-structure model were compared with those of the standard single-structure BBM. The main difference between the simulation results from the two models is that the dual-structure model predicted a time to fully saturate the expansive clay barrier on the order of thousands of years, whereas the standard single-structure BBM yielded a time on the order of tens of years. These examples show that a dual-structure model, such as the one presented here, is necessary to properly model the thermo-hydro-mechanical behavior of expansive soils.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A global model for rain attenuation prediction

A model was developed for the prediction of rain attenuation statistics for 8 rain rate climate regions spanning all land regions from the equator to the poles. The model uses empirically determined rain rate distributions for each climate region and an empirical model to estimate path averaged rain rate for given values of point rain rate. Attenuation distribution observations were compared with model predictions. Good agreement was obtained for earth-space paths at 0.1 percent of the year. At the extremes, 0.01 and 1 percent of the year the observations were generally within the model estimate bounds but the agreement is not as good as at 0.1 percent of the year. The discrepancies are attributed to the limited duration of the attenuation observations and to the limited number of rain rate distribution observations.

Crane, R. K.↗