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Eingeladener Vortrag
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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.
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.
In contact with aqueous media glass tends to corrode leading to different surface properties. For the precision application this alteration might cause product failure. Hence precise knowledge of the surface interactions is essential. We performed an extensive investigation on the behavior of borosilicate glass under corrosive attack in order to identify critical processes. We identified appropriate investigation methods including sequential chemical analysis, ATR-IR, ellipsometry and SNMS. These techniques allow to identify the influence of specific production processes.
Infraredmatrix-assisted laser dispersion and ionization(IR-MALDI) in combination with on mobility (IM) spectrometry enables the direct Analysis of biomolecules in aqueous solution. The release of ions directly from an aqueous solution is based on a phase explosion, induced by the Absorption of an IR laser pulse, which disperses the liquid as vapor, nano- and micro-droplets. The ionization process is characterized initially by a broad spatial distribution of the ions, which is a result of complex fluid dynamics and desolvation kinetics. These processes have a profound effect on the shape and width of the peaks in the IM spectra. In this work, the Transport of ions by the phase explosion-induced shockwave could be studied independently from the transport by the electric field. The shockwave-induced mean velocities of the ions at different time scales were determined through IM spectrometry and shadowgraphy. The results show a deceleration of the Ions from 118m∙s−1 at a distance of 400 μm from the liquid surface to 7.1 m∙s−1 at a distance of 10 mm, which is caused by a pileup effect. Furthermore, the desolvation kinetics were investigated
and a first-order desolvation constant of 325 ± 50 s−1
was obtained. In the second part, the IR-MALDI-IM
spectrometer is used as an HPLC detector for the twodimensional separation of a pesticide mixture.
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. .
In case study one of the CONSENS project, two aromatic substances were coupled by a lithiation reaction, which is a prominent example in pharmaceutical industry. The two aromatic reactants (Aniline and o-FNB) were mixed with Lithium-base (LiHMDS) in a continuous modular plant to produce the desired product (Li-NDPA) and a salt (LiF). The salt precipitates which leads to the formation of particles. The feed streams were subject to variation to drive the plant to its optimum.
The uploaded data comprises the results from four days during continuous plant operation time. Each day is denoted from day 1-4 and represents the dates 2017-09-26, 2017-09-28, 2017-10-10, 2017-10-17.
In the following the contents of the files are explained.