bluuebunny/crossref_metadata_2025_split huggingface dataset:
Analysis of 10 urinary BTEX metabolites using LC–MS/MS
Authors: Kohn Elkana , Barchel Dana , Golik Ahuva , Lougassi Marc , Wainstock Tamar , Berkovitch Matitiahu , Schwartsburd Frieda 
Published: December 2021

AbstractBenzene, toluene, ethylbenzene, and xylene (BTEX) are a group of volatile organic compounds that are ubiquitous in the environment due to numerous anthropogenic sources. Exposure to BTEX poses a health hazard by increasing the risk for damage to multiple organs, neurocognitive impairment and birth defects. Urinary BTEX metabolites are useful biomarkers for the evaluation of BTEX exposure, because of the ease of sampling and their longer physiological half‐lives compared with parent compounds. A method that utilizes LC–MS/MS was developed and validated for simultaneously monitoring of 10 urinary BTEX metabolites. During the sample preparation an aliquot of urine was diluted with an equal volume of 1% formic acid; internal standard solution was added, and then the sample was centrifuged and analyzed. The analytes were separated on the Kinetex‐F5 column by applying a linear gradient, consisting of 0.1% formic acid and methanol. The method was validated according to the FDA Bioanalytical Method Validation Guidance for Industry. The mean method's accuracies of the spiked matrix were 81–122%; the inter‐day precision ranged from 4 to 20%; the limits of quantitation were 0.5–2 μg/L. The method was used for the evaluation of baseline levels of urinary BTEX metabolites in 87 firefighters.
Factors Associated with Child Maltreatment Fatality among Young Children with an Open Child Protective Services Case at Death
Authors: Batra Erich K. , Palusci Vincent J. , Berg Arthur 
Published: December 2021

One of the goals of Child Protective Services (CPS) is to prevent maltreatment deaths. We analysed deaths of children younger than five years of age with an already open CPS case at the time of death for characteristics that might be associated with increased risk of fatality with child maltreatment. We used 2513 cases in the National Center for Fatality Review and Prevention – Case Review System during the years 2004–2016 for children ages 0–4 years who died with an already open CPS case. Among these, we compared 1370 children who died from causes determined to be ‘caused or contributed to’ by abuse or neglect to 1143 children who died from other causes. Those who died from maltreatment were older, experienced prior maltreatment, lived in an overcrowded residence, and had a caregiver with history of substance abuse, interpersonal violence, criminal delinquency and their own maltreatment. These risk factors and others may be associated with a higher likelihood of dying with abuse or neglect for children who already have an open CPS case.Key Practitioner Messages

Compared with children dying from other causes, children with an already open CPS case at the time they died as a result of maltreatment were more likely to be older, male and living in a parental home with overcrowding.
Caregivers were more likely to be male, or had a history of substance abuse, delinquency or prior maltreatment, both as a victim or perpetrator.
When cases are opened with CPS, caseworkers should consider these potential risk factors and whether additional services can be put in place to reduce future maltreatment fatality.
While additional research is needed, we speculate that other services, such as coordinated paediatric care, universal reporting, child fatality review teams, citizen review panels and public education campaigns, can offer additional ways to decrease future maltreatment deaths.
On enhanced exponential‐cum‐ratio estimators using robust measures of location
Authors: Gulzar Muhammad Awais , Latif Waqas , Abid Muhammad , Nazir Hafiz Zafar , Riaz Muhammad 
Published: December 2021

AbstractMany studies are mainly concerned with the estimation of finite population mean and the well‐known preferences for it are ratio estimators. This article offers a remedy for improvement in the estimation of a study variable, based on supplementary information related to dual auxiliary variables in the context of simple random sampling without replacement scheme. We proposed two new general classes of exponential‐cum‐ratio estimators to estimate a finite population mean utilizing dual auxiliary variables with suitable combinations of the conventional and nonconventional measures. The expression for the mean square error (MSE) and theoretical conditions for proposed classes have been obtained for evaluation purposes. The performance of the proposed classes has been compared with existing estimators in terms of MSE. It is revealed that proposed estimators are more efficient than usual and existing estimators considered in this article. The simulation and robustness studies are also part of this article. Moreover, a variety of real data sets is also considered for an empirical study to support the theoretical results.
Microwave Assisted Cu‐Mediated Trifluoromethylation of Pyrimidine Nucleosides
Authors: Mangla Priyanka , Sanghvi Yogesh S. , Prasad Ashok K. 
Published: December 2021

AbstractTrifluoromethylated nucleosides, such as trifluridine, have widespread applications in pharmaceuticals as anticancer and antiviral agents. However, site‐selective addition of a trifluoromethyl group onto a nucleobase typically requires either inconvenient multi‐step synthesis or expensive trifluoromethylation reagents, or results in low yield. This article describes a simple, scalable, and high‐yielding protocol for late‐stage direct trifluoromethylation of pyrimidine nucleosides via a microwave‐irradiated pathway. First, 5‐iodo pyrimidine nucleosides undergo complete benzoylation to obtain N3‐benzoyl‐3',5'‐di‐O‐benzoyl‐5‐iodo‐pyrimidine nucleosides as key precursors. Next, trifluoromethylation is carried out under both conventional and microwave heating using an inexpensive and commercially accessible Chen's reagent, i.e., methyl fluorosulfonyldifluoroacetate, to produce N3‐benzoyl‐3',5'‐di‐Obenzoyl‐5‐trifluoromethyl‐pyrimidine nucleosides. The microwave‐assisted transformation accentuates its simplicity, mild reaction conditions, and dominance, providing a facile route to access trifluoromethylation. Finally, the envisioned 5‐trifluoromethyl pyrimidine nucleosides are obtained by a routine debenzoylation procedure. This concludes a convenient three‐step synthesis to obtain trifluridine and its 2'‐modified analogs on a gram scale with consistently high yields, starting from their respective iodo‐precursors, and requires only one chromatographic purification at the trifluoromethylation step. Furthermore, this operationally simple protocol can be utilized as a definitive methodology to produce various other trifluoromethylated therapeutics. © 2021 Wiley Periodicals LLC.Basic Protocol: Synthesis of 5‐trifluoromethyl pyrimidine nucleosides 4a‐cAlternate Protocol: Conventional trifluoromethylation: Synthesis of N3‐benzoyl‐3',5'‐di‐O‐benzoyl‐5‐trifluoromethyl pyrimidine nucleosides (3a‐c)
Growth, Magnetic, and Optoelectronic Properties of Fe Doped MAPbI3 Crystals
Authors: Fu Haoran , Shu Huchen , Xu Zhiwen , Tao Hong , Fu Qiuming , Zhao Hongyang , Weng Jun , Xiong Liwei 
Published: December 2021

AbstractOrganic–inorganic hybrid perovskite is a wide family in which CH3NH3PbI3 is investigated mostly due to its superior optoelectronic and photovoltaic properties in solar cells. The doping in CH3NH3PbI3 is an effective way to adjust their properties. Fe is chosen as a dopant and CH3NH3(Pb1−xFex)I3 (x = 0, 0.2, 0.6) single crystals are grown successfully. Their optoelectronic and magnetic properties are investigated. It shows antiferromagnetic when x = 0.6 while others show paramagnetic. The photodetector when x = 0.6 also shows best behavior. It is meaningful to design such ferromagnetic photovoltaic halide perovskite and investigate the role of the doping magnetic elements.
The Ethical Implications of Big Data Research in Public Health: “Big Data Ethics by Design” in the UK‐REACH Study
Authors: Reed‐Berendt Ruby , Dove Edward S. , Pareek Manish ,   UK‐REACH Study Collaborative Group
Published: December 2021

ABSTRACTIn this article, we analyze legal and ethical issues raised in Big Data health research projects in the Covid‐19 era and consider how these issues might be addressed in ways that advance positive values (e.g., furtherance of respect for persons and accordance with relevant legal frameworks) while mitigating or eliminating any negative aspects (e.g., exacerbation of social inequality and injustice). We apply this analysis specifically to UK‐REACH (The United Kingdom Research Study into Ethnicity and Covid‐19 Outcomes in Healthcare Workers), a project with which we are involved. We argue that Big Data projects like UK‐REACH can be conducted in an ethically robust manner and that funders and sponsors ought to encourage similar projects to drive better evidence‐based public policy in public health. As part of this, we advocate that a Big Data ethics‐by‐design approach be undertaken when such projects are constructed. This principle extends the work of those who advocate ethics by design by addressing prominent issues in Big Data health research projects; it holds that ethical values and principles in Big Data health research projects are best adhered to when they are already integrated into the project aims and methods at the design stage. In advocating this principle, we present a unique perspective regarding pressing ethical problems around large‐scale, data‐driven Covid‐19 research, as well as legal issues associated with processing ostensibly anonymized health data.
Electrodetermination of Gallic Acid Using Multi‐walled Carbon Nanotube Paste Electrodes and N‐Octylpyridinium Hexafluorophosphate
Authors: Gidi Leyla , Honores Jessica , Ibarra José , Jesús Aguirre María , Arce Roxana , Ramírez Galo 
Published: December 2021

AbstractIn this work, the determination of gallic acid was performed using surface‐renewable carbon paste electrodes fabricated with multi‐walled carbon nanotubes (MWCNT) and a mixture of N‐octylpyridinium hexafluorophosphate (OPyPF6) ionic liquid with mineral oil (MO) as binder. This system shows remarkable amperometric sensor characteristics and promotes a better electronic transfer. An electroanalytical study of gallic acid shows a linear range from 4.98±0.25 to 74.1±2.2 μmol L−1, with R2=0.9958 and an experiment a limit of detection of 2.70±0.08 μmol L−1 (S/N=3), and a sensitivity of 0.029 μA μmol−1 L.
Fast determination of paracetamol and its hydrolytic degradation product p‐aminophenol by capillary and microchip electrophoresis with contactless conductivity detection
Authors: Alatawi Hanan , Hogan Anna , Albalawi Ibtihaj , O'Sullivan‐Carroll Emma , Wang Yineng , Moore Eric 
Published: December 2021

AbstractParacetamol (PAC) is one of the most extensively used analgesics and antipyretic drugs to treat mild and moderate pain. P‐aminophenol (PAP), the main hydrolytic degradation product of PAC, can be found in environmental water. Recently, CE has been developed for the detection of a wide variety of chemical substances. The purpose of this study is to develop a simple and fast method for the detection and separation of PAC and its main hydrolysis product PAP using CE and microchip electrophoresis with capacitively coupled contactless conductivity detection. The determination of these compounds using microchip electrophoresis with capacitively coupled contactless conductivity detection is being reported for the first time. The separation was run for all analytes using a BGE (20 mM β‐alanine, pH 11) containing 14% (v/v) methanol. The RSDs obtained for migration time were less than 4%, and RSDs obtained for peak area were less than 7%. The detection limits (S/N = 3) that were achieved ranged from 0.3 to 0.6 mg/L without sample preconcentration. The presented method showed rapid analysis time (less than 1 min), high efficiency and precision, low cost, and a significant decrease in the consumption of reagents. The microchip system has proved to be an excellent analytical technique for fast and reliable environmental applications.
Progesterone receptor isoform ratio dictates antiprogestin/progestin effects on breast cancer growth and metastases: A role for NDRG1
Authors: Abascal María Florencia , Elia Andrés , Alvarez Michelle , Pataccini Gabriela , Sequeira Gonzalo , Riggio Marina , Figueroa Virginia , Lamb Caroline A. , Rojas Paola A. , Spengler Eunice , Martínez‐Vazquez Paula , Burruchaga Javier , Liguori Marcos , Sahores Ana , Wargon Victoria , Molinolo Alfredo , Hewitt Stephen , Lombes Marc , Sartorius Carol , Vanzulli Silvia Inés , Giulianelli Sebastián , Lanari Claudia 
Published: December 2021

AbstractProgesterone receptors (PRs) ligands are being tested in luminal breast cancer. There are mainly two PR isoforms, PRA and PRB, and their ratio (PRA/PRB) may be predictive of antiprogestin response. Our aim was to investigate: the impact of the PR isoform ratio on metastatic behaviour, the PR isoform ratio in paired primary tumours and lymph node metastases (LNM) and, the effect of antiprogestin/progestins on metastatic growth. Using murine and human metastatic models, we demonstrated that tumours with PRB > PRA (PRB‐H) have a higher proliferation index but less metastatic ability than those with PRA > PRB (PRA‐H). Antiprogestins and progestins inhibited metastatic burden in PRA‐H and PRB‐H models, respectively. In breast cancer samples, LNM retained the same PRA/PRB ratio as their matched primary tumours. Moreover, PRA‐H LNM expressed higher total PR levels than the primary tumours. The expression of NDRG1, a metastasis suppressor protein, was higher in PRB‐H compared to PRA‐H tumours and was inversely regulated by antiprogestins/progestins. The binding of the corepressor SMRT at the progesterone responsive elements of the NDRG1 regulatory sequences, together with PRA, impeded its expression in PRA‐H cells. Antiprogestins modulate the interplay between SMRT and AIB1 recruitment in PRA‐H or PRB‐H contexts regulating NDRG1 expression and thus, metastasis. In conclusion, we provide a mechanistic interpretation to explain the differential role of PR isoforms in metastatic growth and highlight the therapeutic benefit of using antiprogestins in PRA‐H tumours. The therapeutic effect of progestins in PRB‐H tumours is suggested.
Myxobacteria from animal dung pellets collected from northwestern Himalayas: A new source of di‐isobutyl phthalate
Authors: Sharma Arushi , Kumar Amit , Babu Vikash , Ali Asif , Katoch Meenu 
Published: December 2021

AbstractMyxobacteria have emerged as a rich manufacturer of a wide array of natural products captivating both the academic and drug discovery communities. Attempts to unearth novel bioactive, myxobacteria from unexploited habitats are far from exhaustion. This study reports the isolation of myxobacteria from dung pellets collected from various regions of northwestern Himalayas. The isolated myxobacteria were functionally characterized to evaluate their bioactive capability. Of all the isolates, ST/P/71 exhibited broad range activities such as anticancer against all the four human cancer cell lines with IC50 in range of 2.03–9.65 µg/ml, antimicrobial against all the tested human pathogens, also exhibiting biofilm inhibition with MBIC50 at 10.4 µg/ml against Salmonella typhimurium. Consequently, ST/P/71 was chosen for fermentation and isolation of bioactive secondary metabolite through semi‐preparative HPLC. It yielded compound 1, characterized as di‐isobutyl phthalate (DiBP) based on nuclear magnetic resonance (NMR) and mass data. DiBP exhibited promising cytotoxic activity against the lung cancer cell line (A549) at an IC50 values 3.09 µg/ml and biofilm inhibition activity against Bacillus subtilis and Salmonella typhimurium with MBIC50 2.703 and 9.263 µg/ml, respectively. ST/P/71 was identified as Myxococcus fulvus. Thus, M. fulvus ST/P/71 isolated from northwestern Himalayas is a new source of DiBP.
Development of an isothermal recombinase‐aided amplification assay for the rapid and visualized detection of Klebsiella pneumoniae
Authors: Hou Laiwang , Li Darong , Zhang Ni , Zhao Jiayi , Zhao Yong , Sun Xiaohong 
Published: December 2021

AbstractBACKGROUNDKlebsiella pneumoniae is a zoonotic opportunistic pathogen, leading to severe infections in dairy cows and humans. Efficient, on‐site and accurate detection of K. pneumoniae is necessary to reduce the harm of cow mastitis and human infections. The objective of this study was to establish a recombinase‐aided amplification (RAA) method combined with lateral flow dipstick (LFD) for rapid detection of K. pneumoniae.RESULTSThe primer concentration, incubation temperature and incubation time of the RAA reaction were optimized. When the primer concentration was 100 nmol L–1, the strongest band could be obtained by incubation at 37 °C for 20 min. The RAA‐LFD method had high specificity to K. pneumoniae and showed no cross‐reaction with other pathogens. In addition, the detection limit of RAA‐LFD for K. pneumoniae was 20 fg genomic DNA and 2.5 × 102 CFU mL−1 of bacteria in pure culture, which is 100 times higher than that of polymerase chain reaction (PCR) detection. Moreover, the RAA‐LFD method can detect K. pneumoniae at initial concentrations as low as 2.5 CFU per 25 mL in artificially spiked milk samples after at least incubation for 6 h. Importantly, RAA‐LFD had a high agreement with a test accuracy of 96.9%, compared with the biochemical identification method. Also, the detection accuracy of RAA‐LFD was higher than that of the PCR assay (95.3%).CONCLUSIONSThe results demonstrated that the RAA‐LFD assay is an accurate, sensitive, simple and point‐of‐use detection method for K. pneumoniae, which could be used as a potential application in the research laboratory and for disease diagnosis. © 2021 Society of Chemical Industry
Direct H abstraction by molecular oxygen from unsaturated C3–C5 hydrocarbons: A theoretical study
Authors: Alarcon Juan F. , Mebel Alexander M. 
Published: December 2021

AbstractPotential energy surfaces for the H abstraction reactions by molecular oxygen from unsaturated closed‐shell C3–C5 hydrocarbons, including allene and propyne (C3H4), propene (C3H6), diacetylene (C4H2), vinylacetylene (C4H4), 1,3‐butadiene (C4H6), butene isomers (C4H8), cyclopentadiene (C5H6), and cyclopentene (C5H8), which were earlier identified among the main pyrolysis products of jet fuel components, have been explored at the CCSD(T)‐F12/cc‐pVTZ‐f12//ωB97XD/6‐311G** + ZPE(ωB97XD/6‐311G**) level of electronic structure theory. The results of the ab initio calculations were then utilized in transition state theory calculations of the reaction rate constants. The H abstraction reactions by O2 appeared to be most favorable from the allylic sites and from allene and propyne forming the propargyl radical, with the reactions involving the cyclic allylic sites in cyclopentadiene and cyclopentene exhibiting the lowest reaction endothermicities and barriers. They are followed by the reaction of O2 with cyclopentene producing cyclopent‐1‐en‐4‐yl and the reactions with vinylacetylene and 1,3‐butadiene forming the resonantly stabilized i‐C4H3 and i‐C4H5 radical products. The H abstractions from primary and secondary vinylic sites as well as from acetylenic sites are significantly less favorable and unlikely to compete. The calculated rate constants have been validated against the previous experimental and theoretical results for propene and butene isomers. All considered reactions of H abstraction by O2 are predicted to be rather slow, with their rate constants at 1500 K being on the order of 10–17‐10–16 cm3 molecule–1 s–1 and exhibiting a well‐defined Arrhenius behavior. Modified Arrhenius expressions for the reaction rate constants both in forward and reverse directions and Evans–Polanyi relationship between the activation and reaction energies have been generated and proposed for kinetic combustion models. The H abstractions by O2 forming the resonantly stabilized radicals were concluded to likely contribute to the initiation of oxidation of the unsaturated C3–C5 species produced in the pyrolysis of the important components of jet fuels.
Kinetics of alkaline hydrolysis of synthetic organic esters
Authors: Maeng Do Young , McNeill V. Faye 
Published: December 2021

AbstractThe hydrolysis of phthalates and other synthetic organic esters (SEs) in the indoor environment may be connected with poor indoor air quality and “sick building syndrome.” We have made laboratory measurements of the alkaline hydrolysis kinetics and mechanisms of 2,2,4‐trimethyl‐1,3‐pentanediol monoisobutyrate (TMPD‐MIB), butylparaben (BP), bis(2‐ethylhexyl) adipate (DEHA), and butyl benzyl phthalate (BBzP) in bulk aqueous solutions at room temperature, using UPLC‐QToF‐MS to detect the reactants over the course of the reactions. The determined alkaline hydrolysis second‐order rate constants for TMPD‐MIB, BP, DEHA, and BBzP at pH 13 were (9.8 ± 1.3) × 10−3 M−1 s−1, (1.24 ± 0.17) × 10−4 M−1 s−1, (4.8 ± 0.6) × 10−4 M−1 s−1, and (5.9 ± 0.8) × 10−2 M−1 s−1, respectively. The results suggest that hydrolysis may be a major degradation pathway for these compounds in the indoor environment under alkaline conditions.
Influence of nonlinear production on the global solvability of an attraction‐repulsion chemotaxis system
Authors: Viglialoro Giuseppe 
Published: December 2021

AbstractThis paper is dedicated to the attraction‐repulsion chemotaxis‐system

defined in Ω, a smooth and bounded domain of , with . Moreover, and are suitably regular functions generalizing, for and α, the prototypes , , and , . We focus our analysis on the value , establishing the temporal interval of existence of solutions to problem (). When zero‐flux boundary conditions are fixed, we prove the following results, all excluding chemotactic collapse scenarios under certain correlations between the attraction and repulsive effects describing the model. To be precise, for every , and (resp. ), there exists (resp. ) such that if (resp. ), any sufficiently regular initial datum (resp. enjoying some smallness assumptions) produces a unique classical solution to problem () which is global, i.e. , and such that u, v and w are uniformly bounded. Conversely, the same conclusion holds true for every , , and any sufficiently regular .Further, in a remark of the manuscript, we also address an open question posed in [21].