Autonomous communication with normative information facilitates positive spillover: promoting pro-environmental behaviors in a local setting.

A pro-environmental behavior (PEB) intervention may increase the adoption of other PEBs that were not targeted by the intervention, leading to a positive spillover effect. Communication that both support autonomy, as defined by self-determination theory, and compliance with descriptive norms may promote the targeted PEBs and positive spillover effect. Such communication may enhance autonomous motivation to adopt PEBs. A pilot study (N = 350) about waste management in a university campus found that autonomous communication supplemented by normative information influenced both targeted and non-targeted behavioral intentions, compared to autonomous-only and controlling communication. Findings were replicated in a main study (N = 629). An intervention combining autonomy support and descriptive norms increased the likelihood of a positive spillover effect in contrast to an intervention combining controlling communication and descriptive norms. In both studies, autonomous motivation mediated the positive spillover effect. Results suggest that communication that promotes autonomous motivation by fulfilling basic self-determination needs may have a broader effect on a wider range of PEBs.

Electric personal mobility device driver behaviors, their antecedents and consequences: A narrative review.

INTRODUCTION: Electric personal mobility devices (ePMDs), as well as crashes involving ePMDs, have been on the rise all over the world. The objectives of this study were: (a) to summarize the literature based on a narrow definition of ePMD (excluding e-bikes) and (b) to sort out the results to fit into a psychological and behavioral framework. The available literature was sorted into three main categories: the behaviors of ePMD drivers, their antecedents, and their consequences. METHOD: A narrative review of the literature was carried out in 101 documents published between January 2018 and July 2021. RESULTS: Regarding behavioral antecedents, regulations vary from country to country. ePMDs were found to be used primarily by males under 40 years of age. We found no studies on driving skills or learning, driver education or training, or on the effect of health messages on attitudes and behavior. Regarding the main behaviors themselves, the drivers' reasons for focusing on ePMDs were our main focus (use for short distances and mainly for commuting, shopping, and leisure). Few of the studies we reviewed explored the interactions between ePMD drivers and other road users in natural or simulated environments, and the influence of road infrastructure on behavior has rarely been studied. Regarding health consequences, reported ePMD crashes resulted in serious head and limb injuries, especially head and leg fractures. The lack of personal protective equipment (e.g., a helmet) increased the severity of crashes. The conclusion highlights gaps in the literature from a psychological and behavioral point of view.

Promoting a hand sanitizer by persuasive messages: moving bottle and background color as approach and avoidance cues.

In message-based health interventions, peripheral cues such as motion and color capture exogenous attention. These cues may elicit approach and avoidance motivation and the core ingredients of persuasion (argument framing, source of the message, and persuasion knowledge). In two studies, we presented participants with persuasive messages about a hand sanitizer. Messages varied by the framing of the arguments (gain vs. loss) and by the source of the message (healthcare industry vs. public health agency). In Study 1 (N = 137), the forward apparent motion of the hand sanitizer bottle compared to a backward apparent motion increased a positive attitude toward the hand sanitizer, the intention to buy it, and ease of judgment. In Study 2 (N = 280), a small main positive effect of a green background was observed for attractiveness of the hand sanitizer, but only when a green background followed a red one. Green (vs. red) background increased willingness to buy the hand sanitizer. We observed no main effects of argument framing or source of the message. The discussion emphasizes approach and avoidance motivation as a common framework for understanding the respective contribution of peripheral cues and core ingredients of messages to the persuasion process.

Psychological Antecedents of the Intention to Open the Windows at Home and Exposure to a Ventilation Recommendation.

Objective: The psychological antecedents of the intention to open the windows at home were explored through the Theory of Planned Behavior (TPB), supplemented with Habits regarding the behavior and contextual factors. Design: A four-treatment design compared the effect of an exposure to a recommendation about home ventilation and the effect of one's own awareness odors (negative vs. positive) as a manipulated variable. Two quasi-experimental online surveys were conducted. A student sample (Study 1; N = 159) was replicated with a general population sample (Study 2; N = 338). Results: Multiple hierarchical regression models were conducted (3 for Study 1; 3 for Study 2). The extended TPB model provided stable predictors explaining around sixty percent of variance. Attitude and Habits were the main predictors of window openings, Perceived Behavioral control as a secondary predictor. Perceived Behavioral Control contributed significatively with a negative interaction with Attitudes. Odor awareness decreased Intention to manually ventilate. No effect of recommendation was observed. Discussion: The results filled a gap in the literature about the willingness to manually ventilate at home and efficacy of a recommendation. Practical implications argue that beyond a generic recommendation, effective messages need to be tailored regarding the determinants of willingness to open the windows.

NanoSafe III: A User Friendly Safety Management System for Nanomaterials in Laboratories and Small Facilities.

Research in nanoscience continues to bring forward a steady stream of new nanomaterials and processes that are being developed and marketed. While scientific committees and expert groups deal with the harmonization of terminology and legal challenges, risk assessors in research labs continue to have to deal with the gap between regulations and rapidly developing information. The risk assessment of nanomaterial processes is currently slow and tedious because it is performed on a material-by-material basis. Safety data sheets are rarely available for (new) nanomaterials, and even when they are, they often lack nano-specific information. Exposure estimations or measurements are difficult to perform and require sophisticated and expensive equipment and personal expertise. The use of banding-based risk assessment tools for laboratory environments is an efficient way to evaluate the occupational risks associated with nanomaterials. Herein, we present an updated version of our risk assessment tool for working with nanomaterials based on a three-step control banding approach and the precautionary principle. The first step is to determine the hazard band of the nanomaterial. A decision tree allows the assignment of the material to one of three bands based on known or expected effects on human health. In the second step, the work exposure is evaluated and the processes are classified into three "nano" levels for each specific hazard band. The work exposure is estimated using a laboratory exposure model. The result of this calculation in combination with recommended occupational exposure limits (rOEL) for nanomaterials and an additional safety factor gives the final "nano" level. Finally, we update the technical, organizational, and personal protective measures to allow nanomaterial processes to be established in research environments.

Contribution of Foods and Poor Food-Handling Practices to the Burden of Foodborne Infectious Diseases in France.

The foodborne disease burden (FBDB) related to 26 major biological hazards in France was attributed to foods and poor food-handling practices at the final food preparation step, in order to develop effective intervention strategies, especially food safety campaigns. Campylobacter spp. and non-typhoidal Salmonella accounted for more than 60% of the FBDB. Approximately 30% of the FBDB were attributed to 11 other hazards including bacteria, viruses and parasites. Meats were estimated as the main contributing food category causing (50-69%) (CI90) of the FBDB with (33-44%), (9-21%), (4-20%) (CI90) of the FBDB for poultry, pork and beef, respectively. Dairy products, eggs, raw produce and complex foods caused each approximately (5-20%) (CI90) of the FBDB. When foods are contaminated before the final preparation step, we estimated that inadequate cooking, cross-contamination and inadequate storage contribute for (19-49%), (7-34%) and (9-23%) (CI90) of the FBDB, respectively; (15-33%) (CI90) of the FBDB were attributed to the initial contamination of ready-to-eat foods-without any contribution from final food handlers. The thorough implementation of good hygienic practices (GHPs) at the final food preparation step could potentially reduce the FBDB by (67-85%) (CI90) (mainly with the prevention of cross-contamination and adequate cooking and storage).

Cyclic Hypervalent Iodine Reagents for Azidation: Safer Reagents and Photoredox-Catalyzed Ring Expansion.

Azides are building blocks of increasing importance in synthetic chemistry, chemical biology, and materials science. Azidobenziodoxolone (ABX, Zhdankin reagent) is a valuable azide source, but its safety profile has not been thoroughly established. Herein, we report a safety study of ABX, which shows its hazardous nature. We introduce two derivatives, tBu-ABX and ABZ (azidobenziodazolone), with a better safety profile, and use them in established photoredox- and metal-mediated azidations, and in a new ring-expansion of silylated cyclobutanols to give azidated cyclopentanones.

Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.

pH-Sensitive dyes are increasingly applied on polymer substrates for the creation of novel sensor materials. Recently, these dye molecules were modified to form a covalent bond with the polymer host. This had a large influence on the pH-sensitive properties, in particular on the acidity constant (pKa ). Obtaining molecular control over the factors that influence the pKa value is mandatory for the future intelligent design of sensor materials. Herein, we show that advanced molecular dynamics (MD) methods have reached the level at which the pKa values of large solvated dye molecules can be predicted with high accuracy. Two MD methods were used in this work: steered or restrained MD and the insertion/deletion scheme. Both were first calibrated on a set of phenol derivatives and afterwards applied to the dye molecule bromothymol blue. Excellent agreement with experimental values was obtained, which opens perspectives for using these methods for designing dye molecules.

Engineered nanomaterials: toward effective safety management in research laboratories.

BACKGROUND: It is still unknown which types of nanomaterials and associated doses represent an actual danger to humans and environment. Meanwhile, there is consensus on applying the precautionary principle to these novel materials until more information is available. To deal with the rapid evolution of research, including the fast turnover of collaborators, a user-friendly and easy-to-apply risk assessment tool offering adequate preventive and protective measures has to be provided. RESULTS: Based on new information concerning the hazards of engineered nanomaterials, we improved a previously developed risk assessment tool by following a simple scheme to gain in efficiency. In the first step, using a logical decision tree, one of the three hazard levels, from H1 to H3, is assigned to the nanomaterial. Using a combination of decision trees and matrices, the second step links the hazard with the emission and exposure potential to assign one of the three nanorisk levels (Nano 3 highest risk; Nano 1 lowest risk) to the activity. These operations are repeated at each process step, leading to the laboratory classification. The third step provides detailed preventive and protective measures for the determined level of nanorisk. CONCLUSIONS: We developed an adapted simple and intuitive method for nanomaterial risk management in research laboratories. It allows classifying the nanoactivities into three levels, additionally proposing concrete preventive and protective measures and associated actions. This method is a valuable tool for all the participants in nanomaterial safety. The users experience an essential learning opportunity and increase their safety awareness. Laboratory managers have a reliable tool to obtain an overview of the operations involving nanomaterials in their laboratories; this is essential, as they are responsible for the employee safety, but are sometimes unaware of the works performed. Bringing this risk to a three-band scale (like other types of risks such as biological, radiation, chemical, etc.) facilitates the management for occupational health and safety specialists. Institutes and school managers can obtain the necessary information to implement an adequate safety management system. Having an easy-to-use tool enables a dialog between all these partners, whose semantic and priorities in terms of safety are often different.

Research and development-where people are exposed to nanomaterials.

OBJECTIVES: Many nanomaterials (materials with structures smaller than 100 nm) have chemical, physical and bioactive characteristics of interest for novel applications. Considerable research efforts have been launched in this field. This study aimed to study exposure scenarios commonly encountered in research settings. METHODS: We studied one of the leading Swiss universities and first identified all research units dealing with nanomaterials. After a preliminary evaluation of quantities and process types used, a detailed analysis was conducted in units where more than a few micrograms were used per week. RESULTS: In the investigated laboratories, background levels were usually low and in the range of a few thousand particles per cubic centimeter. Powder applications resulted in concentrations of 10,000 to 100,000 particles/cm(3) when measured inside fume hoods, but there were no or mostly minimal increases in the breathing zone of researchers. Mostly low exposures were observed for activities involving liquid applications. However, centrifugation and lyophilization of nanoparticle-containing solutions resulted in high particle number levels (up to 300,000 particles/cm(3)) in work spaces where researchers did not always wear respiratory protection. No significant increases were found for processes involving nanoparticles bound to surfaces, nor were they found in laboratories that were visualizing properties and structure of small amounts of nanomaterials. CONCLUSIONS: Research activities in modern laboratories equipped with control techniques were associated with minimal releases of nanomaterials into the working space. However, the focus should not only be on processes involving nanopowders but should also be on processes involving nanoparticle-containing liquids, especially if the work involves physical agitation, aerosolization or drying of the liquids.

Optimization of chemical reactor feed by simulations based on a kinetic approach.

Chemical incidents are typically caused by loss of control, resulting in runaway reactions or process deviations in different stages of the production. In the case of fed-batch reactors, the problem generally encountered is the accumulation of heat. This is directly related to the temperature of the process, the reaction kinetics and adiabatic temperature rise, which is the maximum temperature attainable in the event of cooling failure. The main possibility to control the heat accumulation is the use of a well-controlled adapted feed. The feed rate can be adjusted by using reaction and reactor dynamic models coupled to Model Predictive Control. Thereby, it is possible to predict the best feed profile respecting the safety constraints.

Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics.

A Fourier-based method is presented to relate changes of the molecular structure during a molecular dynamics simulation with fluctuations in the electronic excitation energy. The method implies sampling of the ground state potential energy surface. Subsequently, the power spectrum of the velocities is compared with the power spectrum of the excitation energy computed using time-dependent density functional theory. Peaks in both spectra are compared, and motions exhibiting a linear or quadratic behavior can be distinguished. The quadratically active motions are mainly responsible for the changes in the excitation energy and hence cause shifts between the dynamic and static values of the spectral property. Moreover, information about the potential energy surface of various excited states can be obtained. The procedure is illustrated with three case studies. The first electronic excitation is explored in detail and dominant vibrational motions responsible for changes in the excitation energy are identified for ethylene, biphenyl, and hexamethylbenzene. The proposed method is also extended to other low-energy excitations. Finally, the vibrational fingerprint of the excitation energy of a more complex molecule, in particular the azo dye ethyl orange in a water environment, is analyzed.

Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.

The optical absorption properties of (poly)aromatic hydrocarbons occluded in a nanoporous environment were investigated by theoretical and experimental methods. The carbonaceous species are an essential part of a working catalyst for the methanol-to-olefins (MTO) process. In situ UV/Vis microscopy measurements on methanol conversion over the acidic solid catalysts H-SAPO-34 and H-SSZ-13 revealed the growth of various broad absorption bands around 400, 480, and 580 nm. The cationic nature of the involved species was determined by interaction of ammonia with the methanol-treated samples. To determine which organic species contribute to the various bands, a systematic series of aromatics was analyzed by means of time-dependent density functional theory (TDDFT) calculations. Static gas-phase simulations revealed the influence of structurally different hydrocarbons on the absorption spectra, whereas the influence of the zeolitic framework was examined by using supramolecular models within a quantum mechanics/molecular mechanics framework. To fully understand the origin of the main absorption peaks, a molecular dynamics (MD) study on the organic species trapped in the inorganic host was essential. During such simulation the flexibility is fully taken into account and the effect on the UV/Vis spectra is determined by performing TDDFT calculations on various snapshots of the MD run. This procedure allows an energy absorption scale to be provided and the various absorption bands determined from in situ UV/Vis spectra to be assigned to structurally different species.

Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow.

Nanofibres functionalised with pH-sensitive dyes could greatly contribute to the development of stimuli-responsive materials. However, the application of biocompatible polymers is vital to allow for their use in (bio)medical applications. Therefore, this paper focuses on the development and characterisation of pH-sensitive polycaprolactone (PCL) nanofibrous structures and PCL/chitosan nanofibrous blends with 20% chitosan. Electrospinning with added Nitrazine Yellow molecules proved to be an excellent method resulting in pH-responsive non-wovens. Unlike the slow and broad response of PCL nanofibres (time lag of more than 3h), the use of blends with chitosan led to an increased sensitivity and significantly reduced response time (time lag of 5 min). These important effects are attributed to the increased hydrophilic nature of the nanofibres containing chitosan. Computational calculations indicated stronger interactions, mainly based on electrostatic interactions, of the dye with chitosan (ΔG of -132.3 kJ/mol) compared to the long-range interactions with PCL (ΔG of -35.6 kJ/mol), thus underpinning our experimental observations. In conclusion, because of the unique characteristics of chitosan, the use of PCL/chitosan blends in pH-sensitive biocompatible nanofibrous sensors is crucial.

Investigating the halochromic properties of azo dyes in an aqueous environment by using a combined experimental and theoretical approach.

The halochromism in solution of a prototypical example of an azo dye, ethyl orange, was investigated by using a combined theoretical and experimental approach. Experimental UV/Vis and Raman spectroscopy pointed towards a structural change of the azo dye with changing pH value (in the range pH 5-3). The pH-sensitive behavior was modeled through a series of ab initio computations on the neutral and various singly and doubly protonated structures. For this purpose, contemporary DFT functionals (B3LYP, CAM-B3LYP, and M06) were used in combination with implicit modeling of the water solvent environment. Static calculations were successful in assigning the most-probable protonation site. However, to fully understand the origin of the main absorption peaks, a molecular dynamics simulation study in a water molecular environment was used in combination with time-dependent DFT (TD-DFT) calculations to deduce average UV/Vis spectra that take into account the flexibility of the dye and the explicit interactions with the surrounding water molecules. This procedure allowed us to achieve a remarkable agreement between the theoretical and experimental UV/Vis spectrum and enabled us to fully unravel the pH-sensitive behavior of ethyl orange in aqueous environment.

Safety management and risk assessment in chemical laboratories.

The present paper highlights a new safety management program, MICE (Management, Information, Control and Emergency), which has been specifically adapted for the academic environment. The process starts with an exhaustive hazard inventory supported by a platform assembling specific hazards encountered in laboratories and their subsequent classification. A proof of concept is given by a series of implementations in the domain of chemistry targeting workplace health protection. The methodology is expressed through three examples to illustrate how the MICE program can be used to address safety concerns regarding chemicals, strong magnetic fields and nanoparticles in research laboratories. A comprehensive chemical management program is also depicted.

Management of nanomaterials safety in research environment.

Despite numerous discussions, workshops, reviews and reports about responsible development of nanotechnology, information describing health and environmental risk of engineered nanoparticles or nanomaterials is severely lacking and thus insufficient for completing rigorous risk assessment on their use. However, since preliminary scientific evaluations indicate that there are reasonable suspicions that activities involving nanomaterials might have damaging effects on human health; the precautionary principle must be applied. Public and private institutions as well as industries have the duty to adopt preventive and protective measures proportionate to the risk intensity and the desired level of protection. In this work, we present a practical, 'user-friendly' procedure for a university-wide safety and health management of nanomaterials, developed as a multi-stakeholder effort (government, accident insurance, researchers and experts for occupational safety and health). The process starts using a schematic decision tree that allows classifying the nano laboratory into three hazard classes similar to a control banding approach (from Nano 3--highest hazard to Nano1--lowest hazard). Classifying laboratories into risk classes would require considering actual or potential exposure to the nanomaterial as well as statistical data on health effects of exposure. Due to the fact that these data (as well as exposure limits for each individual material) are not available, risk classes could not be determined. For each hazard level we then provide a list of required risk mitigation measures (technical, organizational and personal). The target 'users' of this safety and health methodology are researchers and safety officers. They can rapidly access the precautionary hazard class of their activities and the corresponding adequate safety and health measures. We succeed in convincing scientist dealing with nano-activities that adequate safety measures and management are promoting innovation and discoveries by ensuring them a safe environment even in the case of very novel products. The proposed measures are not considered as constraints but as a support to their research. This methodology is being implemented at the Ecole Polytechnique de Lausanne in over 100 research labs dealing with nanomaterials. It is our opinion that it would be useful to other research and academia institutions as well.

Discovery of benzoylisoindolines as a novel class of potent, selective and orally active GlyT1 inhibitors.

Benzoylisoindolines were discovered as a novel structural class of GlyT1 inhibitors. SAR studies and subsequent lead optimization efforts focused primarily on addressing hERG liability and on improving in vivo efficacy resulted in the identification of potent GlyT1 inhibitors displaying excellent selectivity and in vivo PD and PK profiles.

Selective GlyT1 inhibitors: discovery of [4-(3-fluoro-5-trifluoromethylpyridin-2-yl)piperazin-1-yl][5-methanesulfonyl-2-((S)-2,2,2-trifluoro-1-methylethoxy)phenyl]methanone (RG1678), a promising novel medicine to treat schizophrenia.

The GlyT1 transporter has emerged as a key novel target for the treatment of schizophrenia. Herein, we report on the optimization of the 2-alkoxy-5-methylsulfonebenzoylpiperazine class of GlyT1 inhibitors to improve hERG channel selectivity and brain penetration. This effort culminated in the discovery of compound 10a (RG1678), the first potent and selective GlyT1 inhibitor to have a beneficial effect in schizophrenic patients in a phase II clinical trial.