Biochemical interpretation of quantitative structure-activity relationships (QSAR) for biodegradation of N-heterocycles: a complementary approach to predict biodegradability

Prediction of the biodegradability of organic compounds is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. We combined quantitative structure-activity relationships (QSAR) with the systematic collection of biochemical knowledge to establish rules for the prediction of aerobic biodegradation of N-heterocycles. Validated biodegradation data of 194 N-heterocyclic compounds were analyzed using the MULTICASE-method which delivered two QSAR models based on 17 activating (OSAR 1) and on 16 inactivating molecular fragments (GSAR 2), which were statistically significantly linked to efficient or poor biodegradability, respectively. The percentages of correct classifications were over 99% for both models, and cross-validation resulted in 67.9% (GSAR 1) and 70.4% (OSAR 2) correct predictions. Biochemical interpretation of the activating and inactivating characteristics of the molecular fragments delivered plausible mechanistic interpretations and enabled us to establish the following biodegradation rules: (1) Target sites for amidohydrolases and for cytochrome P450 monooxygenases enhance biodegradation of nonaromatic N-heterocycles. (2) Target sites for molybdenum hydroxylases enhance biodegradation of aromatic N-heterocycles. (3) Target sites for hydratation by an urocanase-like mechanism enhance biodegradation of imidazoles. Our complementary approach represents a feasible strategy for generating concrete rules for the prediction of biodegradability of organic compounds.     

In situ X-ray diffraction of the intercalation of (C2H5)4N and BF4 into graphite from acetonitrile and propylene carbonate based supercapacitor electrolytes

The intercalation of (C₂H₅)₄N⁺ and BF₄⁻ from acetonitrile (AN) and propylene carbonate (PC) solutions into bound graphite electrodes during cyclic voltammetry was investigated by in situ X-ray diffraction (XRD) using synchrotron radiation. The disappearance of the 0 0 2 reflection of graphite in the XRD patterns upon intercalation of (C₂H₅)₄N⁺ indicates that the cations are accumulated between the graphene layers. For the intercalation of BF₄⁻, the appearance of 0 0 l reflexes in the intercalated state provides clear evidence of staging. In both cases, the in-plane periodicity was not significantly altered by the intercalation process apart from slight changes in the CC bond length. The intercalation of BF₄⁻ from the PC-based electrolyte was found to have the least destructive effect on the periodicity of the graphite structure during initial cycling in the anodic potential range along with the highest charge/discharge efficiency.     

Alpha‐Synuclein Binds to the Inner Membrane of Mitochondria in an α‐Helical Conformation

The human alpha‐Synuclein (αS) protein is of significant interest because of its association with Parkinson's disease and related neurodegenerative disorders. The intrinsically disordered protein (140 amino acids) is characterized by the absence of a well‐defined structure in solution. It displays remarkable conformational flexibility upon macromolecular interactions, and can associate with mitochondrial membranes. Site‐directed spin‐labeling in combination with electron paramagnetic resonance spectroscopy enabled us to study the local binding properties of αS on artificial membranes (mimicking the inner and outer mitochondrial membranes), and to evaluate the importance of cardiolipin in this interaction. With pulsed, twofrequency, double‐electron electron paramagnetic resonance (DEER) approaches, we examined, to the best of our knowledge for the first time, the conformation of αS bound to isolated mitochondria.     

Vergleichende Analyse der thermischen Beanspruchungs intensitäten bei normativen Raumbrandversuchen

International existieren verschiedene genormte Raumbrandprüfungen, in welchen das Brandverhalten von Wand‐ und Deckenprodukten unter realitätsnahen Einbaubedingungen untersucht wird. Die Prüfmethoden unterscheiden sich zum Teil erheblich hinsichtlich der Raumgeometrie, der Ventilationsöffnungen bzw. ‐verhältnisse sowie der Art und Leistung der verwendeten Zündquellen. Auf der Basis von Brandsimulationsrechnungen mit dem CFD‐Code FDS wurde die Intensität der resultierenden thermischen Produktbeanspruchung für ausgewählte Prüfräume vergleichend analysiert. Die Simulationsergebnisse zeigen, dass zwischen den betrachteten Methoden deutliche Unterschiede bestehen, die zu inkonsistenten Produktbeurteilungen führen können. Comparative analysis of thermal exposure conditions in standard room fire tests. Various standards exist worldwide that describe room fire tests for determining the reaction to fire behaviour of wall and ceiling products under end‐use conditions. The test methods differ with respect to the room geometry, the ventilation conditions and the type and heat output of the ignition source. Numerical simulations were performed using the CFD code FDS to comparatively analyse the resulting thermal exposure conditions for selected test rooms. The simulation results exhibit considerable differences between the analysed test methods, which may lead to inconsistent product assessments.     

Shedding light on solar technologies—A techno-economic assessment and its policy implications

Solar power technologies will have to become a major pillar in the world's future energy system to combat climate change and resource depletion. However, it is unclear which solar technology is and will prove most viable. Therefore, a comprehensive comparative assessment of solar technologies along the key quantitative and qualitative competitiveness criteria is needed. Based on a literature review and detailed techno-economic modeling for 2010 and 2020 in five locations, we provide such an assessment for the three currently leading large-scale solar technologies. We show that today these technologies cannot yet compete with conventional forms of power generation but approach competitiveness around 2020 in favorable locations. Furthermore, from a global perspective we find that none of the solar technologies emerges as a clear winner and that cost of storing energy differs by technology and can change the order of competitiveness in some instances. Importantly, the competitiveness of the different technologies varies considerably across locations due to differences in, e.g., solar resource and discount rates. Based on this analysis, we discuss policy implications with regard to fostering the diffusion of solar technologies while increasing the efficiency of policy support through an adequate geographical allocation of solar technologies.     

Use of homogenisation pressure to improve quality and functionality of probiotic fermented milks containing Lactobacillus rhamnosus BFE 5264

The effects of 60‐MPa milk homogenisation treatment were investigated on the viability of the probiotic strain Lactobacillus rhamnosus BFE5264, when used as yoghurt co‐starter, as well as on the aroma profile, texture and microstructure of the resulting set‐type fermented milks. The results demonstrated that the combined use of homogenisation pressure and co‐inoculation of the probiotic strain with the traditional yoghurt starters allowed the reduction in the product coagulation time, the increase of the probiotic strain viability and the improvement of the product volatile molecule profiles. The rheological indices and the microstructure results indicated the positive effects of the milk homogenisation treatment on the product viscosity index and exopolysaccharide production.     

Level scheduling of mixed-model assembly lines under storage constraints

In a mixed-model assembly line, different models of a common base product can be manufactured in intermixed production sequences. A famous solution approach for the resulting short-term sequencing problem is the so-called level scheduling problem, which aims at evenly smoothing the material requirements over time in order to facilitate a just-in-time supply. However, if materials are delivered in discrete quantities, the resulting spread of material usages implies that issued cargo carriers of a respective material remain at a station for a longer period of time. In practical applications with many materials required per station, this procedure might lead to bottlenecks with respect to the scarce storage space at stations. This paper investigates level scheduling under the constraint that the induced part usage patterns may not violate given storage constraints. The resulting sequencing problem is formalised and solved by suitable exact and heuristic solution approaches.     

Theoretical and numerical study of lamellar eutectoid growth influenced by volume diffusion

We investigate the lamellar growth of pearlite at the expense of austenite during the eutectoid transformation in steel. To begin with, we extend the Jackson–Hunt-type calculation (previously used to analyze eutectic transformation) to eutectoid transformation by accounting for diffusion in all the phases. Our principal finding is that the growth rates in the presence of diffusion in all the phases are different compared to the case when diffusion in growing phases is absent. The difference in the dynamics is described by a factor ’ρ’ which comprises the ratio of the diffusivities of the bulk and the growing phases, along with the ratios of the slopes of the phase coexistence lines. Thereafter, we perform phase-field simulations, the results of which are in agreement with analytical predictions. The phase-field simulations also reveal that diffusion in austenite as well as ferrite leads to the formation of tapered cementite along with an overall increase in the transformation kinetics as compared to diffusion in austenite (only). Finally, it is worth noting that the aim of present work is not to consider the pearlitic transformation in totality; rather it is to isolate and thereby investigate the influence of diffusivity in the growing phases on the front velocity.