Joint EURADOS-EANM initiative for an advanced computational framework for the assessment of external dose rates from nuclear medicine patients.

BACKGROUND: In order to ensure adequate radiation protection of critical groups such as staff, caregivers and the general public coming into proximity of nuclear medicine (NM) patients, it is necessary to consider the impact of the radiation emitted by the patients during their stay at the hospital or after leaving the hospital. Current risk assessments are based on ambient dose rate measurements in a single position at a specified distance from the patient and carried out at several time points after administration of the radiopharmaceutical to estimate the whole-body retention. The limitations of such an approach are addressed in this study by developing and validating a more advanced computational dosimetry approach using Monte Carlo (MC) simulations in combination with flexible and realistic computational phantoms and time activity distribution curves from reference biokinetic models. RESULTS: Measurements of the ambient dose rate equivalent H*(10) at 1 m from the NM patient have been successfully compared against MC simulations with 5 different codes using the ICRP adult reference computational voxel phantoms, for typical clinical procedures with 99mTc-HDP/MDP, 18FDG and Na131I. All measurement data fall in the 95% confidence intervals, determined for the average simulated results. Moreover, the different MC codes (MCNP-X, PHITS, GATE, GEANT4, TRIPOLI-4®) have been compared for a more realistic scenario where the effective dose rate E of an exposed individual was determined in positions facing and aside the patient model at 30 cm, 50 cm and 100 cm. The variation between codes was lower than 8% for all the radiopharmaceuticals at 1 m, and varied from 5 to 16% for the face-to face and side-by-side configuration at 30 cm and 50 cm. A sensitivity study on the influence of patient model morphology demonstrated that the relative standard deviation of H*(10) at 1 m for the range of included patient models remained under 16% for time points up to 120 min post administration. CONCLUSIONS: The validated computational approach will be further used for the evaluation of effective dose rates per unit administered activity for a variety of close-contact configurations and a range of radiopharmaceuticals as part of risk assessment studies. Together with the choice of appropriate dose constraints this would facilitate the setting of release criteria and patient restrictions.

A deep learning method for the automated assessment of paradoxical pulsation after myocardial infarction using multicenter cardiac MRI data.

OBJECTIVE: The current study aimed to explore a deep convolutional neural network (DCNN) model that integrates multidimensional CMR data to accurately identify LV paradoxical pulsation after reperfusion by primary percutaneous coronary intervention with isolated anterior infarction. METHODS: A total of 401 participants (311 patients and 90 age-matched volunteers) were recruited for this prospective study. The two-dimensional UNet segmentation model of the LV and classification model for identifying paradoxical pulsation were established using the DCNN model. Features of 2- and 3-chamber images were extracted with 2-dimensional (2D) and 3D ResNets with masks generated by a segmentation model. Next, the accuracy of the segmentation model was evaluated using the Dice score and classification model by receiver operating characteristic (ROC) curve and confusion matrix. The areas under the ROC curve (AUCs) of the physicians in training and DCNN models were compared using the DeLong method. RESULTS: The DCNN model showed that the AUCs for the detection of paradoxical pulsation were 0.97, 0.91, and 0.83 in the training, internal, and external testing cohorts, respectively (p < 0.001). The 2.5-dimensional model established using the end-systolic and end-diastolic images combined with 2-chamber and 3-chamber images was more efficient than the 3D model. The discrimination performance of the DCNN model was better than that of physicians in training (p < 0.05). CONCLUSIONS: Compared to the model trained by 2-chamber or 3-chamber images alone or 3D multiview, our 2.5D multiview model can combine the information of 2-chamber and 3-chamber more efficiently and obtain the highest diagnostic sensitivity. CLINICAL RELEVANCE STATEMENT: A deep convolutional neural network model that integrates 2-chamber and 3-chamber CMR images can identify LV paradoxical pulsation which correlates with LV thrombosis, heart failure, ventricular tachycardia after reperfusion by primary percutaneous coronary intervention with isolated anterior infarction. KEY POINTS: • The epicardial segmentation model was established using the 2D UNet based on end-diastole 2- and 3-chamber cine images. • The DCNN model proposed in this study had better performance for discriminating LV paradoxical pulsation accurately and objectively using CMR cine images after anterior AMI compared to the diagnosis of physicians in training. • The 2.5-dimensional multiview model combined the information of 2- and 3-chamber efficiently and obtained the highest diagnostic sensitivity.

Incidence and cost of vertebral fracture in urban China: a 5-year population-based cohort study.

BACKGROUND: Osteoporotic vertebral fractures cause pain and disability, which result in a heavy socioeconomic burden. However, the incidence and cost of vertebral fractures in China are unknown. We aimed to assess the incidence and cost of clinically recognized vertebral fractures among people aged 50 years and older in China from 2013 to 2017. MATERIALS AND METHODS: This population-based cohort study was conducted by using Urban Employee Basic Medical Insurance (UEBMI) and Urban Resident Basic Medical Insurance (URBMI) data in China from 2013 to 2017, which covered more than 95% of the Chinese population in urban areas. Vertebral fractures were identified by the primary diagnosis (i.e. International Classification of Diseases code or text of diagnosis) in UEBMI and URBMI. The incidence and medical cost of these clinically recognized vertebral fractures in urban China were calculated. RESULTS: A total of 271 981 vertebral fractures (186 428, 68.5% females and 85 553, 31.5% males) were identified, with a mean age of 70.26 years. The incidence of vertebral fractures among patients aged 50 years and over in China increased ~1.79-fold during the 5 years, from 85.21 per 100 000 person-years in 2013 to 152.13 per 100 000 person-years in 2017. Medical costs for vertebral fractures increased from US$92.74 million in 2013 to US$505.3 million in 2017. Annual costs per vertebral fracture case increased from US$3.54 thousand in 2013 to US$5.35 thousand in 2017. CONCLUSION: The dramatic increase in the incidence and cost of clinically recognized vertebral fractures among patients aged 50 and over in urban China implies that more attention should be given to the management of osteoporosis to prevent osteoporotic fractures.

Early assessment of circulating exosomal lncRNA-GC1 for monitoring neoadjuvant chemotherapy response in gastric cancer.

BACKGROUND: The timing of surgery for patients with gastric cancer (GC) who undergo neoadjuvant chemotherapy (neoCT) was mainly guided by serial radiologic imaging. However, an earlier assessment was indispensable to avoid delayed treatment for nonresponders and excessive toxicity for responders. Our previous study has identified circulating extracellular vesicles-derived lncRNA-GC1 as a biomarker for early detection and monitoring progression of GC. However, the potential role of neoCT remains poorly understood. METHODS: In this explorative biomarker analysis, we conducted a multi-cohort study to examine longitudinal levels of circulating extracellular vesicles-derived lncRNA-GC1 in 798 patients enrolled in the RESONANCE study (NCT01583361). Both circulating extracellular vesicles-derived lncRNA-GC1 and traditional gastrointestinal biomarkers were assessed at defined time nodes. Computed tomography (CT) scans were performed before treatment and 8-10 weeks and assessed based on the RECIST criteria. RESULTS: Circulating extracellular vesicles-derived lncRNA-GC1 could be detected in 96.3% of patients at baseline, and significant reductions were observed before cycle 2 (P<0.0001). Levels of circulating extracellular vesicles-derived lncRNA-GC1 showed a stronger correlation with tumor burden and exhibited earlier dynamic changes than the traditional gastrointestinal biomarkers during the first cycle of neoCT. Strong agreement was observed between circulating extracellular vesicles-derived lncRNA-GC1 response (reduction >50%) and radiographic response (Cohen's κ, 0.704). Importantly, circulating extracellular vesicles-derived lncRNA-GC1 maintained predictive value in two external cohorts. Patients with circulating extracellular vesicles-derived lncRNA-GC1 response showed superior disease-free survival [hazard ratio (HR), 0.6238; 95% CI, 0.4095-0.9501; P=0.0118] and overall survival (HR, 0.6131; 95% CI, 0.4016-0.9358; P=0.0090). CONCLUSION: Circulating extracellular vesicles-derived lncRNA-GC1 is an early marker of neoCT efficacy and predicts superior survival in GC patients treated with neoCT.

Health resource allocation in Western China from 2014 to 2018.

BACKGROUND: Health equity has persistently been a global concern. How to fairly and appropriately allocate health resources is a research hotspot. While Western China is relatively backward economically and presents difficulties for the allocation of health resources, little attention has been given to the equity of resource allocation there. This study analysed the equity of allocation of beds, physicians and nurses in Western China from 2014-2018 to provide targeted guidance for improving the equity of health resource allocation. METHODS: Data for 2014-2018 obtained from the Statistical Yearbook (2015-2019) of provinces (autonomous regions and municipalities) were used to analyse health resource allocation in terms of beds, physicians and nurses in Western China. The Lorenz curve and Gini coefficient were calculated to evaluate equity in the population dimension and geographic dimension. The Theil index was used to measure the inequity of the three indicators between minority and nonminority areas. RESULTS: The number of beds, physicians and nurses in Western China showed an increasing trend from 2014-2018. The Lorenz curve had a smaller curvature in the population dimension than in the geographic dimension. The Gini coefficients for health resources in the population dimension ranged from 0.044 to 0.079, and in the geographic dimension, the Gini coefficients ranged between 0.614 and 0.647. The above results showed that the equity of health resource allocation was better in the population dimension than in the geographic dimension. The Theil index ranged from 0.000 to 0.004 in the population dimension and from 0.095 to 0.326 in the geographic dimension, indicating that the inequity in health resource allocation was higher in the geographic dimension. The intergroup contribution ratios of the Theil index in both the population and geographic dimensions were greater than 60%, indicating that the inequity in resource allocation was mainly caused by intergroup differences, namely, the allocation of health resources within the province. Among them, the inequity of physicians and nurses allocation was the most obvious. CONCLUSIONS: From 2014 to 2018, the total amount of health resources have improved in Western China. However, health resource allocation in Western China was still inequitable in the population and geographic dimensions, and the inequity of health resource allocation in the geographic dimension showed a tendency to worsen. Meanwhile, although the inequity of human recourse allocation was alleviated in 2018 compare with 2014, the inequity of human resource distribution within provinces was still obvious. The government can increase the number of health resources and improve the accessibility of health resources by increasing financial investment, strengthening humanistic care for health workers, and establishing internet hospitals.

Demographics and Economic Burden of Nasopharyngeal Carcinoma Inpatients.

Objective: Nasopharyngeal carcinoma is particularly prevalent in Guangdong and Guangxi (southern China); the economic burden of nasopharyngeal cancer patients is heavy in China. This study is aimed at retrospectively analyzing the basic features and economic burden of newly diagnosed nasopharyngeal carcinoma patients admitted to the First Affiliated Hospital of Guangxi Medical University and at providing a scientific basis for nasopharyngeal carcinoma prevention and control strategies. Methods: The data of 3,727 nasopharyngeal carcinoma inpatients diagnosed from January 2012 to December 2020 were extracted from the Guangxi Nasopharyngeal Carcinoma Healthcare Big Data Management Information Platform. Basic demographic characteristics, duration of hospital stay, and hospitalization cost of nasopharyngeal carcinoma patients were collected and analyzed statistically. Results: The incidence period of nasopharyngeal carcinoma was primarily from 30 to 69 years of age, with the 40-49-year age group comprising the largest proportion of nasopharyngeal carcinoma patients, accounting for 34.18% of the patients with newly diagnosed nasopharyngeal carcinoma in the hospital. The male-to-female ratio was 2.87 : 1. There were 2,223 cases from rural areas, 2,153 from the Han ethnic group, and 1,460 from the Zhuang ethnic group, accounting for 59.65%, 55.77%, and 39.17% of the total number of cases, respectively. The average duration of hospitalization decreased whereas the average hospitalization cost increased annually. Multivariate analysis of hospitalization cost showed that the duration of hospital stay, rural/urban, and ethnicity was the main influencing factors: the longer the duration of hospital stay, the higher the hospitalization cost; patients from rural incurred lower costs than from urban; ethnic Zhuang patients incurred significantly lower costs than patients from other ethnicities. Conclusion: Early diagnosis and treatment should be actively carried out to reduce the incidence of nasopharyngeal carcinoma, especially for rural, ethnic Zhuang, and males in the 40-49-year age group patients. The future research on nasopharyngeal carcinoma will focus on exploring the pathogenesis of nasopharyngeal carcinoma, improving the screening system, and reducing the burden on patients, in order to further improve the survival rate and quality of life of patients with nasopharyngeal carcinoma.

A Low-Cost and Scalable Synthesis of a Cyclohexanone-Related Bifunctional Building Block.

A practical route to 2-(2-(2-methyl-1,3-dioxolan-2-yl)ethyl)cyclohexan-1-one was developed, featuring the use of inexpensive starting materials/reagents and readily attainable reaction conditions. The overall transformation was achieved in 53% yield with one chromatographic purification via NaOH-mediated aldol condensation, ethylene glycol protection of the ketone group in the presence of HC(OEt)3/concd HCl, saturation of the C=C bond and the benzene ring with Al-Ni alloy in aqueous KOH, and oxidation of the intermediate cyclohexanol with aqueous NaClO/TEMPO/KBr.

Application of High-Z Gold Nanoparticles in Targeted Cancer Radiotherapy-Pharmacokinetic Modeling, Monte Carlo Simulation and Radiobiological Effect Modeling.

High-Z gold nanoparticles (AuNPs) conjugated to a targeting antibody can help to improve tumor control in radiotherapy while simultaneously minimizing radiotoxicity to adjacent healthy tissue. This paper summarizes the main findings of a joint research program which applied AuNP-conjugates in preclinical modeling of radiotherapy at the Klinikum rechts der Isar, Technical University of Munich and Helmholtz Zentrum München. A pharmacokinetic model of superparamagnetic iron oxide nanoparticles was developed in preparation for a model simulating the uptake and distribution of AuNPs in mice. Multi-scale Monte Carlo simulations were performed on a single AuNP and multiple AuNPs in tumor cells at cellular and molecular levels to determine enhancements in the radiation dose and generation of chemical radicals in close proximity to AuNPs. A biologically based mathematical model was developed to predict the biological response of AuNPs in radiation enhancement. Although simulations of a single AuNP demonstrated a clear dose enhancement, simulations relating to the generation of chemical radicals and the induction of DNA strand breaks induced by multiple AuNPs showed only a minor dose enhancement. The differences in the simulated enhancements at molecular and cellular levels indicate that further investigations are necessary to better understand the impact of the physical, chemical, and biological parameters in preclinical experimental settings prior to a translation of these AuNPs models into targeted cancer radiotherapy.

Acetaminophen degradation by hydroxyl and organic radicals in the peracetic acid-based advanced oxidation processes: Theoretical calculation and toxicity assessment.

The research on the mechanisms and kinetics of radical oxidation in peracetic acid-based advanced oxidation processes was relatively limited. In this work, HO• and organic radicals mediated reactions of acetaminophen (ACT) were investigated, and the reactivities of important organic radicals (CH3COO• and CH3COOO•) were calculated. The results showed that initiated reaction rate constants of ACT are in the order: CH3COO• (5.44 × 1010 M-1 s-1) > HO• (7.07 × 109 M-1 s-1) > CH3O• (1.57 × 107 M-1 s-1) > CH3COOO• (3.65 × 105 M-1 s-1) >> •CH3 (5.17 × 102 M-1 s-1) > CH3C•O (1.17 × 102 M-1 s-1) > CH3OO• (11.80 M-1 s-1). HO•, CH3COO• and CH3COOO• play important roles in ACT degradation. CH3COO• is another important radical in the hydroxylation of aromatic compounds in addition to HO•. Reaction rate constants of CH3COO• and aromatic compounds are 1.40 × 106 - 6.25 × 1010 M-1 s-1 with addition as the dominant pathway. CH3COOO• has high reactivity to phenolate and aniline only among the studied aromatic compounds, and it was more selective than CH3COO•. CH3COO•-mediated hydroxylation of aromatic compounds could produce their hydroxylated products with higher toxicity.

Development of Chinese mesh-type pediatric reference phantom series and application in dose assessment of Chinese undergoing computed tomography scanning.

Pediatric patients are in a growing stage with more dividing cells than adults. Therefore, they are more sensitive to the radiation dose when undergoing computed tomography (CT) scanning. It is necessary and essential to assess the organ absorbed dose and effective dose to children. Monte Carlo simulation with computational phantoms is one of the most used methods for dose calculation in medical imaging and radiotherapy. Because of the vast change of the pediatric body with age increasing, many research groups developed series pediatric phantoms for various ages. However, most of the existing pediatric reference phantoms were developed based on Caucasian populations, which is not conformable to Chinese pediatric patients. The use of different phantoms can contribute to a difference in the dose calculation. To assess the CT dose of Chinese pediatric patients more accurately, we developed the Chinese pediatric reference phantoms series, including the 3-month (CRC3m), 1-year-old (CRC01), 5-year-old (CRC05), 10-year-old (CRC10), 15-year-old male (CRCM15), and a 15-year-old female (CRCF15) phantoms. Furthermore, we applied them to dose assessment of patients undergoing CT scanning. The GE LightSpeed 16 CT scanner was simulated and the paper presents the detailed process of phantoms development and the establishment of the CT dose database (with x-ray tube voltages of 120, 100 and 80 kVp, with collimators of 20, 10, and 5 mm width, with filters for head and body), compares for the 1-year-old results with other results based on different phantoms and analyzes the CT dose calculation results. It was found that the difference in phantoms' characteristics, organ masses and positions had a significant impact on the CT dose calculation outcomes. For the 1-year-old phantom, the dose results of organs fully covered by the x-ray beam were within 10% difference from the results of other studies. For organs partially covered and not covered by the scan range, the maximum differences came up to 84% (stomach dose, chest examinations) and 463% (gonads dose, chest examinations) respectively. The findings are helpful for the dose optimization of Chinese pediatric patients undergoing CT scanning. The developed phantoms could be applied in dose estimation of other medical modalities.

Radiopharmacokinetic modelling and radiation dose assessment of 223Ra used for treatment of metastatic castration-resistant prostate cancer.

PURPOSE: Ra-223 dichloride (223Ra, Xofigo®) is used for treatment of patients suffering from castration-resistant metastatic prostate cancer. The objective of this work was to apply the most recent biokinetic model for radium and its progeny to show their radiopharmacokinetic behaviour. Organ absorbed doses after intravenous injection of 223Ra were estimated and compared to clinical data and data of an earlier modelling study. METHODS: The most recent systemic biokinetic model of 223Ra and its progeny, developed by the International Commission on Radiological Protection (ICRP), as well as the ICRP human alimentary tract model were applied for the radiopharmacokinetic modelling of Xofigo® biodistribution in patients after bolus administration. Independent kinetics were assumed for the progeny of 223Ra. The time activity curves for 223Ra were modelled and the time integrated activity coefficients, [Formula: see text] in the source regions for each progeny were determined. For estimating the organ absorbed doses, the Specific Absorbed Fractions (SAF) and dosimetric framework of ICRP were used together with the aforementioned [Formula: see text] values. RESULTS: The distribution of 223Ra after injection showed a rapid plasma clearance and a low urinary excretion. Main elimination was via faeces. Bone retention was found to be about 30% at 4 h post-injection. Similar tendencies were observed in clinical trials of other authors. The highest absorbed dose coefficients were found for bone endosteum, liver and red marrow, followed by kidneys and colon. CONCLUSION: The biokinetic modelling of 223Ra and its progeny may help to predict their distributions in patients after administration of Xofigo®. The organ dose coefficients of this work showed some variation to the values reported from clinical studies and an earlier compartmental modelling study. The dose to the bone endosteum was found to be lower by a factor of ca. 3 than previously estimated.

Quantitative assessment of liver function with hepatocyte fraction: Comparison with T1 relaxation-based indices.

PURPOSE: This study aimed to assess the use of hepatocyte fraction in gadoxetic acid-enhanced magnetic resonance imaging (MRI) for quantitatively evaluating the liver function in comparison with T1 relaxation-based indices. METHODS: This retrospective study included 79 patients with chronic liver disease, who were divided into 2 groups based on the results of the indocyanine green retention test (ICG). All patients underwent a gadoxetic acid-enhanced MRI of the liver. Pre- and post-contrast Look-Locker sequences were used 20 min after gadoxetic acid administration to acquire T1 mapping. Two readers independently identified and measured the MRI parameters [five T1 relaxation-based indices (T1pre, T1post, rrT1, R1post/R1pre and ΔR1) and two hepatocyte fraction indices (HeF and KHep)]. An Independent-samples t test was used to compare each parameter for the two groups. Pearson correlation analysis was used to analyze the correction in each parameter and 15-minute ICG retention rate (ICG-R15). Receiver operating characteristic analyses were performed to differentiate the diagnostic performance of each parameter in ICG-R15 ≤ 20 % and ICG-R15 > 20 % groups. RESULTS: T1pre and T1post were significantly lower in the ICG-R15 ≤ 20 % group than in the ICG-R15 > 20 % group (P < 0.05). rrT1, R1post/R1pre, ΔR1, HeF, and KHep were significantly higher in the ICG-R15 ≤ 20 % group than in the ICG-R15 > 20 % group (P < 0.05). The correction coefficients between T1pre, T1post, rrT1, R1post/R1pre, ΔR1, HeF, KHep, and ICG-R15 were 0.343, 0.783, -0.833, -0.781, -0.803, -0.819, and -0.832, respectively. The area under the curves (AUCs) of T1pre, T1post, rrT1, R1post/R1pre, ΔR1, HeF, and KHep in assessing the ICG-R15＞20 % groups were 0.761, 0.945, 0.912, 0.912, 0.948, 0.945, and 0.950, respectively. KHep had the highest AUC, sensitivity, and specificity. CONCLUSION: Hepatocyte fraction based on gadoxetic acid-enhanced T1-mapping MRI is an efficient diagnostic tool for the quantitative evaluation of liver function.

Multi-scale Monte Carlo simulations of gold nanoparticle-induced DNA damages for kilovoltage X-ray irradiation in a xenograft mouse model using TOPAS-nBio.

Background: Gold nanoparticles (AuNPs) are considered as promising agents to increase the radiosensitivity of tumor cells. However, the biological mechanisms of radiation enhancement effects of AuNPs are still not well understood. We present a multi-scale Monte Carlo simulation framework within TOPAS-nBio to investigate the increase of DNA damage due to the presence of AuNPs in mouse tumor models. Methods: A tumor was placed inside a voxel mouse model and irradiated with either 100 kVp or 200 kVp x-ray beams. Phase spaces were employed to transfer particles from the macroscopic (voxel) scale to the microscopic scale, which consists of a cell geometry including a detailed mouse DNA model. Radiosensitizing effects were calculated in the presence and absence of hybrid nanoparticles with a Fe2O3 core surrounded by a gold layer (AuFeNPs). To simulate DNA damage even for very small energy tracks, Geant4-DNA physics and chemistry models were used on microscopic scale. Results: An AuFeNP induced enhancement of both dose and DNA strand breaks has been established for different scenarios. Produced chemical radicals including hydroxyl molecules, which were assumed to be responsible for DNA damage through chemical reactions, were found to be significantly increased. We further observed a dependency of the results on the location of the cells within the tumor for 200 kVp x-ray beams. Conclusions: Our multi-scale approach allows to study irradiation induced physical and chemical effects on cells. We showed a potential increase in cell radiosensitization caused by relatively small concentrations of AuFeNPs. Our new methodology allows the individual adjustment of parameters in each simulation step and therefore can be used for other studies investigating the radiosensitizing effects of AuFeNPs or AuNPs in living cells.

Uncertainty analysis in internal dose calculations for cerium considering the uncertainties of biokinetic parameters and S values.

Radioactive cerium and other lanthanides can be transported through the aquatic system into foodstuffs and then be incorporated by humans. Information on the uncertainty of reported dose coefficients for exposed members of the public is then needed for risk analysis. In this study, uncertainties of dose coefficients due to the ingestion of the radionuclides 141Ce and 144Ce were estimated. According to the schema of internal dose calculation, a general statistical method based on the propagation of uncertainty was developed. The method takes into account the uncertainties contributed by the biokinetic models and by the so-called S values. These S-values were derived by using Monte Carlo radiation transport simulations with five adult non-reference voxel computational phantoms that have been developed at Helmholtz Zentrum München, Germany. Random and Latin hypercube sampling techniques were applied to sample parameters of biokinetic models and S values. The uncertainty factors, expressed as the square root of the 97.5th and 2.5th percentile ratios, for organ equivalent dose coefficients of 141Ce were found to be in the range of 1.2-5.1 and for 144Ce in the range of 1.2-7.4. The uncertainty factor of the detriment-weighted dose coefficient for 141Ce is 2.5 and for 144Ce 3.9. It is concluded that a general statistical method for calculating the uncertainty of dose coefficients was developed and applied to the lanthanide cerium. The dose uncertainties obtained provide improved dose coefficients for radiation risk analysis of humans. Furthermore, these uncertainties can be used to identify those parameters most important in internal dose calculations by applying sensitivity analyses.

Ozonation of diclofenac in the aqueous solution: Mechanism, kinetics and ecotoxicity assessment.

The pharmaceutical and personal care products (PPCPs) in aquatic environment have aroused more interest recently. Many of them are hard to degrade by the typical biological treatments. Diclofenac (DCF), as a significant anti-inflammatory drug, is a typical PPCP and widely existed in water environment. It is reported that DCF has adverse effects on aquatic organisms. This work aims to investigate the mechanism, kinetics and ecotoxicity assessment of DCF transformation initiated by O3 in aqueous solution, and provide a solution to the degradation of DCF. The O3-initiated oxidative degradations of DCF were performed by quantum chemical calculations, including thirteen primary reaction pathways and subsequent reactions of the Criegee intermediates with H2O, NO and O3. Based on the thermodynamic data, the kinetic parameters were calculated by the transition state theory (TST). The total reaction rate constant of DCF initiated by O3 is 2.57 × 103 M-1 s-1 at 298 K and 1 atm. The results show that the reaction rate constants have a good correlation with temperature. The acute and chronic toxicities of DCF and its degradation products were evaluated at three different trophic levels by the ECOSAR program. Most products are converted into less toxic or harmless products. Oxalaldehyde (P3) and N-(2,6-dichlorophenyl)-2-oxoacetamide (P6) are still harmful to the three aquatic organisms, which should be paid more attention in the future.

Determining dose enhancement factors of high-Z nanoparticles from simulations where lateral secondary particle disequilibrium exists.

Nanoparticles (NPs) containing high atomic number (high-Z) materials have been shown to enhance the radiobiological effectiveness of ionizing radiation. This effect is often attributed to an enhancement of the absorbed dose in the vicinity of the NPs, based on Monte Carlo simulations that show a significant local enhancement of the energy deposition on the microscopic scale. The results of such simulations may be significantly biased and lead to a severe overestimation of the dose enhancement if the condition of secondary particle equilibrium is not met in the simulation setup. This current work shows an approach to estimate a 'realistic' dose enhancement from the results of such biased simulations which is based on published photon interaction data and provides a way for correcting biased results.

Theoretical study on the mechanisms, kinetics and ecotoxicity assessment of OH-initiated reactions of guaiacol in atmosphere and wastewater.

The OH-initiated transformation mechanisms, kinetics and ecotoxicity assessment of guaiacol (2-methoxyphenol) in the presence of O2/NOx were investigated both in atmosphere and wastewater. The solvent effect lowers the energy barriers of initial OH-addition reactions more than H-abstraction reactions, leading to much higher addition branching ratio (Γadd) of 0.92 in aqueous solution than that of 0.42 in gas-phase. At 298 K, the overall rate constants of the title reactions in atmosphere and wastewater are 5.56 × 10-12 and 1.41 × 10-11 cm3 molecule-1 s-1 with corresponding half-lives of 34.6 h and 0.82 s, respectively. In atmosphere, all the proposed favorable products including nitroguaiacols, methoxybenzoquinone, 2-hydroxyphenyl formate, 2-methoxybenzene-1, 3-diol and dialdehyde could contribute to secondary organic aerosols (SOAs). In wastewater, NO2 addition reactions lead to higher toxicity of products (nitroguaiacols and 2-methoxybenzene-1, 4-diol) than that of parental guaiacol. However, O2/NO addition pathways may generate less harmful products except for methoxybenzoquinone (P3) which is with higher toxicity than guaiacol. Therefore, more attention should be focused on the products formed from OH-initiated reactions of guaiacol both in atmosphere and wastewater.

The effect of attenuation map, scatter energy window width, and volume of interest on the calibration factor calculation in quantitative 177Lu SPECT imaging: Simulation and phantom study.

PURPOSE: The objective of this study was to evaluate the image degrading factors in quantitative 177Lu SPECT imaging when using both main gamma photopeak energies. METHODS: Phantom measurements with two different vials containing various calibrated activities in air or water were performed to derive a mean calibration factor (CF) for large and small volumes of interest (VOIs). In addition, Monte Carlo simulations were utilized to investigate the effect of scatter energy window width, scatter correction method, such as effective scatter source estimation (ESSE) and triple energy window (TEW), and attenuation map on the quantification of 177Lu. RESULTS: The measured mean CF using large and small VOIs in water was 4.50 ±â€¯0.80 and 4.80 ±â€¯0.72 cps MBq-1, respectively. Simulations showed a reference CF of 3.3 cps MBq-1 for the water-filled phantom considering all photons excluding scattered events. By using the attenuation map generated for 190 keV photons, the calculated CFs for 113 keV and 208 keV are 10% lower than by using the weighted mean energy of 175 keV for 177Lu. The calculated CF using the TEW correction was 17% higher than using the ESSE method for a water-filled phantom. However, our findings showed that an appropriate scatter window combination can reduce this difference between TEW and ESSE methods. CONCLUSIONS: The present work implies that choosing a suitable width of scatter energy windows can reduce uncertainties in radioactivity quantification. It is suggested to generate the attenuation map at 113 keV and 208 keV, separately. Furthermore, using small VOIs is suggested in CF calculation.

Theoretical study on gas-phase reactions of nitrate radicals with methoxyphenols: Mechanism, kinetic and toxicity assessment.

Creosol and 4-ethylguaiacol are two important methoxyphenols, lignin pyrolysis products, which are discharge into the atmosphere in large quantities. In this work, theoretical calculations of the reaction mechanism towards the two compounds with NO3 radicals was performed using DFT method. The rate constants and toxicity assessment were also investigated. The atmospheric lifetime for creosol and 4-ethylguaiacol were 0.82 and 0.19 h, respectively. A new reaction pathway was proposed for the transformation of methoxyl into hydroxyl, which has not yet been clarified in previous studies. The toxicity of methoxyphenols and their degradation products is closely related to their hydrophobicity. Although most degradation products are less toxic, they also should be pay more attention, especially for nitro-substituents. A new reaction pathway was proposed for the transformation of methoxyl into hydroxyl. The toxicity is closely related to their hydrophobicity.

Cellular Structure Fabricated on Ni Wire by a Simple and Cost-Effective Direct-Flame Approach and Its Application in Fiber-Shaped Supercapacitors.

Cellular metals with the large surface/volume ratios and excellent electrical conductivity are widely applicable and have thus been studied extensively. It is highly desirable to develop a facile and cost-effective process for fabrication of porous metallic structures, and yet more so for micro/nanoporous structures. A direct-flame strategy is developed for in situ fabrication of micron-scale cellular architecture on a Ni metal precursor. The flame provides the required heat and also serves as a fuel reformer, which provides a gas mixture of H2 , CO, and O2 for redox treatment of metallic Ni. The redox processes at elevated temperatures allow fast reconstruction of the metal, leading to a cellular structure on Ni wire. This process is simple and clean and avoids the use of sacrificial materials or templates. Furthermore, nanocrystalline MnO2 is coated on the microporous Ni wire (MPNW) to form a supercapacitor electrode. The MnO2 /MPNW electrode and the corresponding fiber-shaped supercapacitor exhibit high specific capacitance and excellent cycling stability. Moreover, this work provides a novel strategy for the fabrication of cellular metals and alloys for a variety of applications, including catalysis, energy storage and conversion, and chemical sensing.