TY - CONF A1 - Weber, M. A1 - Durmaz, V. A1 - Becker, Roland A1 - Esslinger, Susanne T1 - Predictive identification of Pentabromocyclododecene (PBCD) isomers with high binding affinity to hTTR N2 - The binding affinities of the six main hexabromocyclododecane (HBCD) stereoisomers and all of their possible 48 allylic pentabromocyclododecene (PBCD) metabolites to the endocrinous human transthyretin receptor (hTTR) were investigated and compared to the natural binder thyroxine, and the two brominated diphenyl ethers BDE-47 and 3-hydroxy-BDE-47. The endocrine disrupting potency was approximated by a combination of two methods: a surface matching with the natural binder thyroxine (T4) followed by approximation of free binding energies for various binding modes within hTTR. The results indicate slightly higher binding affinities for both BDE structures than for T4 itself and similarly high affinities for two trans-configurated PBCD isomers. For many other PBCD isomers, intermediate values were computed, whereas all HBCD diastereomers yielded significantly lower binding affinities. T2 - Dioxin 2009 - 29th International symposium on halogenated persistent organic pollutants / Organohalogen compounds CY - Beijing, China DA - 2009-08-23 KW - Flammschutzmittel KW - Thyroxin KW - Molecular modeling PY - 2009 UR - http://www.dioxin20xx.org/pdfs/2009/09-54.pdf VL - 71 SP - 000247 EP - 000252 CY - Beijing, China AN - OPUS4-20980 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Weber, M. A1 - Becker, Roland A1 - Köppen, Robert A1 - Durmaz, V. T1 - Classical hybrid Monte-Carlo simulations of the interconversion of hexabromocyclododecane N2 - In this paper, we investigate the interconversion processes of the major flame retardant - 1,2,5,6,9,10-hexabromocyclododecane (HBCD) - by the means of statistical thermodynamics based on classical force-fields. Three ideas will be presented. First, the application of classical hybrid Monte-Carlo simulations for quantum mechanical processes will be justified. Second, the problem of insufficient convergence properties of hybrid Monte-Carlo methods for the generation of low temperature canonical ensembles will be solved by an interpolation approach. Furthermore, it will be shown how free energy differences can be used for a rate matrix computation. The results of our numerical simulations will be compared to experimental results. KW - Markov process KW - Molecular dynamics KW - Rate matrix PY - 2007 SN - 1438-0064 VL - 07-31 SP - 1 EP - 18 PB - ZIB CY - Berlin AN - OPUS4-17841 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Köppen, Robert A1 - Becker, Roland A1 - Weber, M. A1 - Durmaz, V. A1 - Nehls, Irene T1 - HBCD stereoisomers: Thermal interconversion and enantiospecific trace analysis in biota T2 - DIOXIN 2008, 28th International Symposium on Halogenated Persistent Organic Pollutants (POPs) CY - Birmingham, UK DA - 2008-08-17 KW - HBCD KW - Stereoisomerie KW - Persistent Organic Pollutant KW - HPLC-MS PY - 2008 UR - http://www.dioxin20xx.org/pdfs/2008/08-819.pdf IS - Paper #154 SP - 1 EP - 4 AN - OPUS4-17842 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Weber, M. A1 - Becker, Roland A1 - Durmaz, V. A1 - Köppen, Robert T1 - Classical hybrid Monte-Carlo simulation of the interconversion of hexabromocyclododecane stereoisomers KW - HBCD KW - Isomerisation KW - Statistical thermodynamics KW - Kinetics PY - 2008 DO - https://doi.org/10.1080/08927020802208968 SN - 0892-7022 SN - 1029-0435 VL - 34 IS - 6-7 SP - 727 EP - 736 PB - Gordon and Breach CY - New York, NY AN - OPUS4-18261 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Senoner, Mathias A1 - Wirth, Thomas A1 - Unger, Wolfgang A1 - Escher, M. A1 - Weber, N. A1 - Funnenmann, D. A1 - Krömker, B. T1 - Testing of Lateral Resolution in the Nanometre Range Using the BAM-L002 - Certified Reference Material: Application to ToF-SIMS IV and NanoESCA Instruments T2 - International Symposium on Practical Surface Analysis CY - Jeju, Republic of Corea DA - 2004-10-04 KW - ESCA KW - Nanometrologie KW - Nanotechnologie KW - Oberflächenanalytik KW - SIMS KW - XPS KW - Zertifiziertes Referenzmaterial PY - 2005 SN - 1341-1756 SN - 1347-8400 VL - 12 IS - 2 SP - 78 EP - 82 CY - Tsukuba AN - OPUS4-11146 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Durmaz, V. A1 - Weber, M. A1 - Becker, Roland T1 - How to simulate affinities for host-guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers N2 - A novel approach for the simulation of host.guest systems by systematically scanning the host moleculefs orientations within the guest cavity is presented along with a thermodynamic strategy for determining preferential binding modes and corresponding optimal interaction energies between host and guest molecules. By way of example, the elution order of hexabromocyclododecane stereoisomers from high performance liquid chromatography separation on a permethylated β-cyclcodextrin stationary phase has been computed using classical molecular dynamics simulations with the explicit solvents water and acetonitrile. Comparison of estimated with experimental separation data reveals remarkable squared coefficients of correlation with R2=0.87 and a very high correlation RLOO2 . 0:72 using the leaveone-out cross-validation method and water as solvent. In particular, the approach presented shapes up as very robust in terms of the evaluated time range under consideration, reflecting well thermodynamic equilibria. These and further observations correlating with experimental results suggest the suitability of the underlying force fields and our multi-mode approach for the estimation of relative binding affinities for host–guest systems with unknown binding modes. KW - Molecular simulation KW - Molecular dynamics KW - Binding affinity KW - Elution order KW - Beta-cyclodextrin PY - 2012 DO - https://doi.org/10.1007/s00894-011-1239-5 SN - 1610-2940 SN - 0948-5023 VL - 18 IS - 6 SP - 2399 EP - 2408 PB - Springer CY - Berlin; Heidelberg AN - OPUS4-26112 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Scharkoi, O. A1 - Esslinger, Susanne A1 - Becker, Roland A1 - Weber, M. A1 - Nehls, Irene T1 - Phase I oxidation of alpha- and gamma-hexabromocyclododecane by cytochrome P450 enzymes: simulation of the steroisomerism of hydroxylated metabolites T2 - DIOXIN 2011 CY - Brussels, Belgium DA - 2011-08-21 KW - Bromierte Falmmschutzmittel KW - Hexabromcyclododecan KW - Cytochrom KW - Metaboliten KW - HPLC KW - Simulation PY - 2011 UR - http://www.dioxin20xx.org/pdfs/2011/1810.pdf SN - 1026-4892 VL - 73 SP - 730 EP - 733 AN - OPUS4-27263 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Durmaz, V. A1 - Schmidt, Sebastian A1 - Sabri, P. A1 - Piechotta, Christian A1 - Weber, M. T1 - Hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens N2 - With this work we target the development of a predictictive model for the identification of small molecules which bind to the estrogen receptor alpha and, thus, may act as endocrine disruptors. We propose a combined thermodynamic approach for the estimation of preferential binding modes along with corresponding free energy differences using a linear interaction energy (LIE) ansatz. The LIE model is extended by a Monte Carlo approach for the computation of conformational entropies as recently developed by our group. Incorporating the entropy contribution substantially increased the correlation with experimental affinity values. Both squared coefficients for the fitted data as well as the more meaningful leave-one-out cross-validation of predicted energies were elevated up to rFit2 = 0.87 and qLOO2 = 0.82, respectively. All calculations have been performed on a set of 31 highly diverse ligands regarding their structural properties and affinities to the estrogen receptor alpha. Comparison of predicted ligand orientations with crystallographic data retrieved from the Protein database pdb.org revealed remarkable binding mode predictions. KW - Estrogenes KW - Modeling KW - Affinity PY - 2013 DO - https://doi.org/10.1021/ci400392p SN - 1549-9596 SN - 0095-2338 SN - 1549-960X VL - 53 IS - 10 SP - 2681 EP - 2688 CY - Washington, DC AN - OPUS4-29611 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Krappe, Alexander R. A1 - Mayer, Jacob C. A1 - Zhang, Wuai A1 - Filla, Lina M. A1 - Ligorio, Giovanni A1 - Hermerschmidt, Felix A1 - Eitelhuber, Larissa S. A1 - Güttler, Arne A1 - Weber, Manuela A1 - Paulus, Beate A1 - Resch-Genger, Ute A1 - List-Kratochvil, Emil J.W. A1 - Eigler, Siegfried T1 - Highly Emissive Hexa-peri-benzocoronene-fluoranthene Hybrid as Easily Processable and Stable OLED Material N2 - We report the synthesis of a fluorescent polycyclic aromatic hydrocarbon dye with a “symmetry-broken” core, derived from the related hexa-peri-benzocoronene (HBC) core with fluoranthene subunit. The fluorophore is composed of a pure Carbon skeleton without heteroatoms and exhibits remarkable photo luminescence properties with a photoluminescence Quantum yield (PLQY) of up to 67% in toluene, exceeding that of theparent HBC by a factor of 30. The single crystal X-ray structure reveals the distorted polycyclic aromatic hydrocarbon structure, which is responsible for the optoelectronic properties, as supported by density functional theory calculations. We show that the new fluorescent dye can be readily used for the fabrication of organic light-emitting diodes (OLED) without extensive optimization, whereby solubility in a variety of solvents and successful film formation are decisive. KW - Quantum Yield KW - OLED KW - Fluorescence KW - Synthesis PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-631298 DO - https://doi.org/10.1002/chem.202500742 SN - 1521-3765 SP - 1 EP - 7 PB - John Wiley & Sons, Inc AN - OPUS4-63129 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Siegel, David A1 - Andrae, K. A1 - Proske, Matthias A1 - Kochan, Cindy A1 - Koch, Matthias A1 - Weber, M. A1 - Nehls, Irene T1 - Dynamic covalent hydrazine chemistry as a selective extraction and cleanup technique for the quantification of the Fusarium mycotoxin zearalenone in edible oils N2 - A novel, cost-efficient method for the analytical extraction of the Fusarium mycotoxin zearalenone (ZON) from edible oils by dynamic covalent hydrazine chemistry (DCHC) was developed and validated for its application with high performance liquid chromatography-fluorescence detection (HPLC-FLD). ZON is extracted from the edible oil by hydrazone formation on a polymer resin functionalised with hydrazine groups and subsequently released by hydrolysis. Specifity and precision of this approach are superior to liquid partitioning or gel permeation chromatography (GPC). DCHC also extracts zearalanone (ZAN) but not α-/β-zearalenol or -zearalanol. The hydrodynamic properties of ZON, which were estimated using molecular simulation data, indicate that the compound is unaffected by nanofiltration through the resin pores and thus selectively extracted. The method's levels of detection and quantification are 10 and 30 µg/kg, using 0.2 g of sample. Linearity is given in the range of 10-20,000 µg/kg, the average recovery being 89%. Bias and relative standard deviations do not exceed 7%. In a sample survey of 44 commercial edible oils based on various agricultural commodities (maize, olives, nuts, seeds, etc.) ZON was detected in four maize oil samples, the average content in the positive samples being 99 µg/kg. The HPLC-FLD results were confirmed by HPLC-tandem mass spectrometry and compared to those obtained by a liquid partitioning based sample preparation procedure. KW - Zearalenone KW - Extraction KW - Edible oil KW - Maize KW - Dynamic covalent hydrazine chemistry KW - Hydrazone KW - SPE KW - Hydrodynamic radius KW - HPLC-FLD PY - 2010 DO - https://doi.org/10.1016/j.chroma.2010.02.019 SN - 0021-9673 VL - 1217 IS - 15 SP - 2206 EP - 2215 PB - Elsevier CY - Amsterdam AN - OPUS4-21048 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wagner, Sabine A1 - Zapata, Carlos A1 - Wan, Wei A1 - Gawlitza, Kornelia A1 - Weber, M. A1 - Rurack, Knut T1 - Role of Counterions in Molecularly Imprinted Polymers for Anionic Species N2 - Small-molecule oxoanions are often imprinted noncovalently as carboxylates into molecularly imprinted polymers (MIPs), requiring the use of an organic counterion. Popular species are either pentamethylpiperidine (PMP) as a protonatable cation or tetraalkylammonium (TXA) ions as permanent cations. The present work explores the influence of the TXA as a function of their alkyl chain length, from methyl to octyl, using UV/vis absorption, fluorescence titrations, and HPLC as well as MD simulations. Protected phenylalanines (Z-L/D-Phe) served as templates/analytes. While the influence of the counterion on the complex stability constants and anion-induced spectral changes shows a monotonous trend with increasing alkyl chain length at the prepolymerization stage, the cross-imprinting/rebinding studies showed a unique pattern that suggested the presence of adaptive cavities in the MIP matrix, related to the concept of induced fit of enzyme−substrate interaction. Larger cavities formed in the presence of larger counterions can take up pairs of Z-X-Phe and smaller TXA, eventually escaping spectroscopic detection. Correlation of the experimental data with the MD simulations revealed that counterion mobility, the relative distances between the three partners, and the hydrogen bond lifetimes are more decisive for the response features observed than actual distances between interacting atoms in a complex or the orientation of binding moieties. TBA has been found to yield the highest imprinting factor, also showing a unique dual behavior regarding the interaction with template and fluorescent monomer. Finally, interesting differences between both enantiomers have been observed in both theory and experiment, suggesting true control of enantioselectivity. The contribution concludes with suggestions for translating the findings into actual MIP development. KW - Anion receptors KW - Fluorescence sensing KW - Molecular dynamics simulations KW - Molecularly imprinted polymers KW - Rational design PY - 2018 DO - https://doi.org/10.1021/acs.langmuir.8b00500 SN - 0743-7463 VL - 34 IS - 23 SP - 6963 EP - 6975 PB - American Chemical Society CY - Washington, D.C. AN - OPUS4-45399 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Weber, M. T1 - European Pharmacopoeia reference standards to underpin the legal requirements in Europe for the control of elemental impurities in medicinal products for human use N2 - Guideline ICH Q3D on elemental impurities (EI) was adopted by the International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use (ICH) and published in December 2014. The European Medicines Agency (EMA) Committee for Medicinal Products for Human use (CHMP) adopted guideline Q3D in December 2014 and defined the dates for coming into effect . ICH Q3D is the first globally harmonised guidance to control 24 elemental impurities in drug products administered by oral, parenteral and inhalation routes. The policy entails a paradigm shift, moving away from substance-based testing towards risk-based assessment and control strategy. In the context of implementing Q3D in Europe, several texts and monographs of the European Pharmacopoeia (Ph. Eur.) were revised, rendering the guideline legally binding in 38 European countries. Ph. Eur. general chapter 5.20. has been modified to reflect ICH Q3D guideline and the old fashioned heavy metals test, Ph. Eur. 2.4.8., has been deleted from individual Ph. Eur. monographs for substances for human use. Furthermore, general chapter Ph. Eur. 2.4.20. Determination of metal catalyst and metal reagent residues has been completely revised and renamed Determination of elemental impurities. Whatever the chosen analytical method, reference materials with a known content of the target element are required for the quantification of elemental impurities. This led EDQM to consider the establishment of suitable reference materials. However, due to lack of specific experience and technical equipment, external partners were sought. Three key European institutes (JRC, BAM and PTB) were identified and involved in the project. To mitigate the overall risk at first the project focussed on the elements classified by ICH Q3D as Class 1: lead, cadmium, mercury and arsenic. A key necessity was the traceability of the element content to the SI (International System of Units Measurement) to allow metrologically reliable and reproducible determination. This required new and specific approaches to be developed by the partners in charge (BAM and PTB). Since January 2018 lead solution CRS, cadmium solution CRS, mercury solution CRS and arsenic solution CRS are available to the users of the Ph. Eur. . T2 - BERM-15 CY - Berlin, Germany DA - 23.09.2018 KW - Pharmacopea KW - Reference standards KW - Elemental impurities KW - Medicinal products PY - 2018 AN - OPUS4-46217 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Weber, M. T1 - Pharmacopoeial Reference Standards for Elemental Impurities N2 - Elemental impurities (EI) in medicinal products for human use are limited according to ICH guideline Q3D, which is in force since December 2017 in Europe and US. As a consequenceconsequence, the relevant texts of the European Pharmacopoeia (Ph. Eur.) and the United States Pharmacopeia (USP) have been modified to reflect and complement ICH Q3D, providing details on the analytical methods to be used. In those chapters (Ph. Eur. 2.4.20., USP <233>), it is stated that for the quantification of elemental impurities, certified reference materials (CRM) from a national metrology institute (NMI) or reference materials that are traceable to the CRM of an NMI should be used. The Ph. Eur. has so far implemented elemental impurity standards of this type for the four most important elemental impurities i.e. those corresponding to ICH Q3D Class 1: lead, cadmium, mercury and arsenic. The poster provides details on the development of those four reference standards, which was undertaken in partnership with a major institute accredited CRM producer (JRC, European Commission), and a national metrology institute (BAM and PTB, Germany), and a Designated Institute and accredited CRM producer (BAM, Germany). The reference standards were established and characterised according to rigorous metrological principles and are supplied with extended supporting information as required for the intended use. After successful completion of the project, the four reference standards have been added to the Ph.Eur. catalogue and are in distribution. It is expected that another three elemental impurity standards will be implemented and made available to users within the next three years. T2 - Joint EDQM-USP 13th International Symposium on Pharmaceutical Reference Standards CY - Strasbourg, France DA - 13.03.2019 KW - ICH guideline Q3D KW - Elemental Impurities KW - Pharmacopoeial Reference Standards PY - 2019 AN - OPUS4-47845 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Andrae, K. A1 - Merkel, Stefan A1 - Durmaz, V. A1 - Fackeldey, K. A1 - Köppen, Robert A1 - Weber, M. A1 - Koch, Matthias T1 - Investigation of the ergopeptide epimerization process N2 - Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore, computational methods are used to understand this configurational preference. Standard quantum chemical methods can predict the favored configurations by using minimum energy calculations on the potential energy landscape. However, the explicit role of the solvent is not revealed by this type of methods. In order to better understand its influence, classical mechanical molecular simulations are applied. It appears from our research that 'folding' the ergopeptide molecules into an intermediate state (between the S- and the R-configuration) is mechanically hindered for the preferred configurations. KW - Ergopeptide KW - Epimerization KW - Hybrid monte carlo KW - Molecular dynamics KW - Conformation KW - Quantum mechanics PY - 2014 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-324632 DO - https://doi.org/10.3390/computation2030102 SN - 2079-3197 VL - 2 IS - 3 SP - 102 EP - 111 PB - MDPI CY - Basel AN - OPUS4-32463 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Tyagi, R. A1 - Malhotra, S. A1 - Thünemann, Andreas A1 - Sedighi, A. A1 - Weber, M. A1 - Schäfer, A. A1 - Haag, R. T1 - Investigations of host-guest interactions with shape-persistent nonionic dendritic micelles N2 - The interaction of self-assembled dendritic amphiphiles with drugs and dyes in aqueous solutions is of great significance for designing and optimizing shape-persistent delivery systems. Here we present deeper insight for two examples of low molecular weight (LMW) nonionic dendritic amphiphiles as host molecules and a series of selected aromatic guest model molecules (benzene, naphthalene, biphenyl, terphenyl, anthracene, and pyrene). Aromatic guest molecules were incorporated into the self-assemblies of dendritic nanocarriers, and the resultant complexes were studied by a combination of UV, NMR, computational simulation, and small-angle X-ray-scattering (SAXS) techniques in order to determine the loading capacity, localization, and specific interactions in dendritic amphiphiles with guest molecules. Our findings revealed that the localization of guest molecules in the hydrophobic region and the loading capacity of guest molecules are dependent on their size and the arrangement of aromatic rings instead of the loading amount. Furthermore, the shape of self-assembled host molecules was found to be ellipsoidal and highly persistent even after loading the guest molecules. To the best of our knowledge, this is the first systematic host–guest study, particularly with low molecular weight nonionic dendritic amphiphilies and aromatic guest molecules. Thus, this study opens new possibilities and ways to explore the transport behavior of aromatic drugs with such nanocarriers. KW - Nanotechnology PY - 2013 DO - https://doi.org/10.1021/jp401503y SN - 1932-7447 SN - 1089-5639 VL - 117 IS - 23 SP - 12307 EP - 12317 PB - Soc. CY - Washington, DC AN - OPUS4-28710 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Chewle, Surahit A1 - Emmerling, Franziska A1 - Weber, M. T1 - Effect of choice of solvent on crystallization pathway of paracetamol: An experimental and theoretical case study N2 - The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, the crystallization behavior of the model drug paracetamol in different solvents was studied based on experimental and molecular dynamics data. The crystallization process was followed in situ using time-resolved Raman spectroscopy. Molecular dynamics with simulated annealing algorithm was used for an atomistic understanding of the underlying processes. The experimental and theoretical data indicate that paracetamol molecules adopt a particular geometry in a given solvent predefining the crystallization of certain polymorphs KW - Crystallization KW - Nucleation KW - Polymorphism KW - Raman spectroscopy KW - Cassical nucleation theory PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-520052 DO - https://doi.org/10.3390/cryst10121107 SN - 2073-4352 VL - 10 IS - 12 SP - 1 EP - 10 PB - MDPI CY - Basel AN - OPUS4-52005 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Reinmuth-Selzle, K. A1 - Kampf, C. J. A1 - Lucas, K. A1 - Lang-Yona, N. A1 - Fröhlich-Nowoisky, J. A1 - Shiraiwa, M. A1 - Lakey, P. S. J. A1 - Lai, S. A1 - Liu, F. A1 - Kunert, A. T. A1 - Ziegler, K. A1 - Shen, F. A1 - Sgarbanti, R. A1 - Weber, B. A1 - Bellinghausen, I. A1 - Saloga, J. A1 - Weller, Michael G. A1 - Duschl, A. A1 - Schuppan, D. A1 - Pöschl, U. T1 - Air pollution and climate change effects on allergies in the anthropocene: Abundance, interaction, and modification of allergens and adjuvants N2 - Air pollution and climate change are potential drivers for the increasing burden of allergic diseases. The molecular mechanisms by which air pollutants and climate parameters may influence allergic diseases, however, are complex and elusive. This article provides an overview of physical, chemical and biological interactions between air pollution, climate change, allergens, adjuvants and the immune system, addressing how these interactions may promote the development of allergies. We reviewed and synthesized key findings from atmospheric, climate, and biomedical research. The current state of knowledge, open questions, and future research perspectives are outlined and discussed. The Anthropocene, as the present era of globally pervasive anthropogenic influence on planet Earth and, thus, on the human environment, is characterized by a strong increase of carbon dioxide, ozone, nitrogen oxides, and combustion- or traffic-related particulate matter in the atmosphere. These environmental factors can enhance the abundance and induce chemical modifications of allergens, increase oxidative stress in the human body, and skew the immune system toward allergic reactions. In particular, air pollutants can act as adjuvants and alter the immunogenicity of allergenic proteins, while climate change affects the atmospheric abundance and human exposure to bioaerosols and aeroallergens. To fully understand and effectively mitigate the adverse effects of air pollution and climate change on allergic diseases, several challenges remain to be resolved. Among these are the identification and quantification of immunochemical reaction pathways involving allergens and adjuvants under relevant environmental and physiological conditions. KW - Allergie KW - Klimaveränderung KW - Luftverschmutzung KW - Partikel KW - Ozon KW - Stickoxide KW - Allergene KW - Adjuvantien KW - PALM KW - DAMP PY - 2017 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-404531 DO - https://doi.org/10.1021/acs.est.6b04908 SN - 1520-5851 SN - 0013-936X VL - 51 IS - 8 SP - 4119 EP - 4141 PB - American Chemical Society (ACS) CY - Washington AN - OPUS4-40453 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gernhard, M. A1 - Rautenberg, Max A1 - Hörner, G. A1 - Weber, B. A1 - Emmerling, Franziska A1 - Roth, C. T1 - Mechanochemical Synthesis as a Greener Way to ProduceIron-based Oxygen Reduction Catalysts N2 - Iron-based catalysts have been reported manifold and studied as platinum group metal (PGM) free alternatives for the catalysis of the oxygen reduction reaction (ORR). However, their sustainable preparation by greener synthesis approaches is usually not discussed. In this work, we propose a new method for the sustainable preparation of such catalysts by using a mechanochemical approach, with no solvents and non-toxic chemicals. The materials obtained from low temperature carbonization (700 °C) exhibit considerable and stable catalytic performance for ORR in alkaline medium. A catalyst obtained from iron hydroxide, tryptophan, dicyandiamide, and ammonium nitrate shows the best electrocatalytic Performance with an overpotential of 921 mV vs. RHE at 0.1 mA/cm2 and an electron transfer number of 3.4. KW - PGM-free catalyst KW - Oxygen Reduction Reaction KW - AEMFC KW - Mössbauer Spectroscopy KW - Sustainable Synthesis PY - 2021 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-535326 DO - https://doi.org/10.1002/zaac.202100194 VL - 647 IS - 22 SP - 2080 EP - 2087 PB - Weinheim-VCH GmbH AN - OPUS4-53532 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Köppen, Robert A1 - Riedel, Juliane A1 - Proske, Matthias A1 - Drzymala, Sarah A1 - Rasenko, Tatjana A1 - Durmaz, V. A1 - Weber, M. A1 - Koch, Matthias T1 - Photochemical trans-/cis-isomerization and quantitation of zearalenone in edible oils N2 - The emphasis of the present work was to investigate the photochemical conversion of trans- to cis-zearalenone in edible oils under real-life conditions. For quantitation purposes a cis-zearalenone standard was synthesized and characterized for its identity and purity (≥95%) by 1H NMR, X-ray crystallography, HPLC fluorescence and mass spectrometric detection. In a sample survey of 12 edible oils (9 corn oils, 3 hempseed oils) from local supermarkets all corn oils contained trans-zearalenone (median 194 µg/kg), but no cis-zearalenone was detected. For alteration studies trans-zearalenone contaminated corn oils were exposed to sunlight over 4 and 30 weeks, revealing an obvious shift toward cis-zearalenone up to a cis/trans ratio of 9:1 by storage in colorless glass bottles. Irradiation experiments of trans-zearalenone in different organic solvents confirmed the preferred formation of cis-zearalenone possibly caused by entropic effects rather than by enthalpic entities as investigated by quantum chemical and classical force field simulations. KW - Fusarium mycotoxins KW - Food KW - Analysis KW - Occurrence PY - 2012 DO - https://doi.org/10.1021/jf3037775 SN - 0021-8561 SN - 1520-5118 VL - 60 IS - 47 SP - 11733 EP - 11740 PB - American Chemical Society CY - Columbus, Ohio AN - OPUS4-27375 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Maaß, K.-E. A1 - Weber, P.-M. A1 - Geipel, H. A1 - Hübner, Heinz W. A1 - Weymann, J. T1 - Transport Analyses for Determination of Man-Rem Dose Rates with Regard to Different Modes of Transport, Routing and Packaging T2 - 7th International symposium Packaging and Transportation of Radioactive Materials CY - New Orleans, La., USA DA - 15.05.1983 PY - 1983 VL - 1 SP - 343 EP - 349 AN - OPUS4-36401 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -