[Assessments in the initial nursing consultation-starting point for interprofessional cooperation in oncology]. / Assessments im pflegerischen Erstgespräch ­ Ausgangspunkt für interprofessionelle Zusammenarbeit in der Onkologie.

BACKGROUND: Most oncology patients are not adequately screened for symptoms during the admission process. As a result, their needs are not properly assessed and included in their treatment. OBJECTIVE: To investigate which assessments are already used by different nursing, medical, and social services at oncology centers and how these could be centralized in order to include the different services involved in the care of patients in a bundled way. MATERIALS AND METHODS: Interviews were conducted with nursing, medical, and social services of an oncology center. Hereby, a main focus was put on their individual screenings. Furthermore, the special features of the services for oncological patients were elaborated. RESULTS AND CONCLUSION: Symptom assessments are currently only performed if the nursing, medical, or social service concerned is actively involved in the care of the patient. This usually happens only once a problem arises. This could be counteracted by a needs and requirements analysis integrated into the admission process, in which the assessments are used in a bundled manner. In this way, a comprehensive picture of the individual could be created even before a problem arises. Based on the analysis by nursing experts, the various nursing, medical, and social services could then be involved in the care of the patient right at the start of treatment. This would significantly improve the quality of care for patients.

COSMO-RSC: Second-Order Quasi-Chemical Theory Recovering Local Surface Correlation Effects.

The conductor-like screening model for realistic solvation (COSMO-RS) was introduced 20 years ago and meanwhile has become an important tool for the prediction of fluid phase equilibrium properties. Starting from quantum chemical information about the surface polarity of solutes and solvents, it solves the statistical thermodynamics of molecules in liquid phases by the very efficient approximation of independently pairwise interacting surfaces, which meanwhile was shown to be equivalent to Guggenheim's quasi-chemical theory. One of the basic limitations of COSMO-RS, as of any quasi-chemical model, is the neglect of neighbor information, i.e., of local correlations of surface types on the molecular surface. In this paper we present the completely novel concept of using the first-order COSMO-RS contact probabilities for the construction of local surface correlation functions. These are fed as an entropic correction for the pair interactions into a second COSMO-RS self-consistency loop, which yields new contact probabilities, enthalpies, free energies and activity coefficients recovering much of the originally lost neighbor effects. By a novel analytic correction for concentration dependent interactions, the resulting activity coefficients remain exactly Gibbs-Duhem consistent. The theory is demonstrated on the example of a lattice Monte Carlo fluid of dimerizing pseudomolecules. In this showcase the strong deviations of the lattice Monte Carlo fluid from quasi-chemical theory are almost perfectly reproduced by COSMO-RSC.

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach.

Dielectric continuum models are popular for modeling solvent effects in quantum chemical calculations. The polarizable continuum model (PCM) was originally published exploiting the exact dielectric boundary condition. This is nowadays called DPCM. The conductor-like screening model (COSMO) introduced a simplified and slightly empirical scaled conductor boundary condition, which turned out to reduce the errors resulting from outlying charge. This was implemented in PCM as CPCM. Later, the integral equation formalism (IEFPCM) and the formally identical SS(V)PE model of Chipman introduced a modified dielectric boundary condition combining the dielectric exactness of DPCM with the reduced outlying charge sensitivity of COSMO. In this paper, we demonstrate on two huge data sets of neutral and ionic solutes that no significant difference can be observed between the COSMO and IEFPCM, if the correct scaling factor is chosen for COSMO.

First-Principles Prediction of Liquid/Liquid Interfacial Tension.

The interfacial tension between two liquids is the free energy per unit surface area required to create that interface. Interfacial tension is a determining factor for two-phase liquid behavior in a wide variety of systems ranging from water flooding in oil recovery processes and remediation of groundwater aquifers contaminated by chlorinated solvents to drug delivery and a host of industrial processes. Here, we present a model for predicting interfacial tension from first principles using density functional theory calculations. Our model requires no experimental input and is applicable to liquid/liquid systems of arbitrary compositions. The consistency of the predictions with experimental data is significant for binary, ternary, and multicomponent water/organic compound systems, which offers confidence in using the model to predict behavior where no data exists. The method is fast and can be used as a screening technique as well as to extend experimental data into conditions where measurements are technically too difficult, time consuming, or impossible.

Predicting the critical micelle concentrations of aqueous solutions of ionic liquids and other ionic surfactants.

Some ionic liquids (ILs) are structurally analogous to surfactants, especially those that consist of a combination of organic and inorganic ions. The critical micelle concentration (CMC) is a basic parameter of surface chemistry and colloid science. A significant amount of research has already been carried out to determine the CMCs of ILs. However, because of the many varied cation/anion combinations, it is a daunting task to measure the CMCs of all possible ILs. Herein we suggest a general rule for predicting the CMCs of ionic surfactants in water based on data from COSMO-RS calculations. In accordance with the Stauff-Klevens rule, the molecular volume (V(m)) is sufficient to describe similar homologous series of cationic surfactants such as imidazolium- and ammonium-based ionic liquids with varying side-chain lengths. However, to also include anionic surfactants like Na[C(n)SO(4)] in a more general correlation, V(m) has to be exchanged by the cubed molecular radius (r3(m)) and the molecular surface has to be used as an additional descriptor. Furthermore, to describe double amphiphilic compounds like [C(4)MIm][C(8)SO(4)], the enthalpies of mixtures calculated by COSMO-RS have to be taken into account. The resulting equation had allowed us to predict the CMCs of all of the 36 tested surfactants with an error similar to or smaller than the usual experimental errors (18 different cations, 10 different anions: root mean squared error (rmse)=0.191 logarithmic units; R(2)=0.994). We discuss the factors governing micelle formation on the basis of our calculations and show that the structure of our equation can be related to Gibbs' theory of crystallization.

COSMO-RS: a novel view to physiological solvation and partition questions.

Both, dielectric continuum solvation models as well as surface or group based methods using polarity and lipophilicity parameters have been proven to be useful tools for the analysis of solvation and partition questions. For the first time, COSMO-RS provides an integrated theory, which combines the aspects of continuum solvation and surface interactions, and which ends up with chemical potentials of molecules in almost arbitrary solvents and mixtures. Due to its sound theoretical basis, COSMO-RS does not only provide a new quantitative access to solvation and partition properties in well defined solvents, but it also opens a novel view and gives a better understanding of the general problem of solvation. Finally, this allows for a generalisation of COSMO-RS to sophisticated physiological partition problems involving as complex phases as blood, brain, or cell membranes. The use of COSMO-RS for drug discovery and design is demonstrated by applications to blood-brain partition coefficients, and water solubility.