Multicomponent ionic liquid CMC prediction.

We created a model to predict CMC of ILs based on 704 experimental values published in 43 publications since 2000. Our model was able to predict CMC of variety of ILs in binary or ternary system in a presence of salt or alcohol. The molecular volume of IL (Vm), solvent-accessible surface (S), solvation enthalpy (ΔsolvG∞), concentration of salt (Cs) or alcohol (Ca) and their molecular volumes (Vms and Vma, respectively) were chosen as descriptors, and Kernel Support Vector Machine (KSVM) and Evolutionary Algorithm (EA) as regression methodologies to create the models. Data was split into training and validation set (80/20) and subjected to bootstrap aggregation. KSVM provided better fit with average R2 of 0.843, and MSE of 0.608, whereas EA resulted in R2 of 0.794 and MSE of 0.973. From the sensitivity analysis it was shown that Vm and S have the highest impact on ILs micellization in both binary and ternary systems, however surprisingly in the presence of alcohol the Vm becomes insignificant/irrelevant. Micelle stabilizing or destabilizing influence of the descriptors depends upon the additives. Previous attempts at modelling the CMC of ILs was generally limited to small number of ILs in simplified (binary) systems. We however showed successful prediction of the CMC over a range of different systems (binary and ternary).

In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions.

In this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e. excess molar refraction (E), dipolarity/polarizability (S), hydrogen-bonding acidity (A), hydrogen-bonding basicity (B) and McGowan volume (V)) were calculated using sub-descriptors (sig2, sig3, HBD3, HBA4, MR, and volume) derived from COSMO-RS, COSMO and OBPROP. With the combination of two solute descriptors (B, V) of the cation we were able to predict cationic hydrophobicity values (log ko ) with r (2) = 0.987 and standard error (SE) = 0.139 log units. By using the calculated log k o values, we were able to deduce a linear toxicity prediction model. In the second prediction study for the cytotoxicity of ILs, analysis of descriptor sensitivity helped us to determine that the McGowan volume (V) terms of the cation was the most important predictor of cytotoxicity and to simplify prediction models for cytotoxicity of ILs towards the IPC-81 (r (2) of 0.778, SE of 0.450 log units), Vibrio fischeri (r (2) of 0.762, SE of 0.529 log units) and Scenedesmus vacuolatus (r (2) of 0.776, SE of 0.825 log units). The robustness and predictivity of the two models for IPC-81 and Vibrio fischeri were checked by comparing the calculated SE and r (2) (coefficient of determination) values of the test set.

Radiological stab wound channel depiction with instillation of contrast medium.

The radiological depiction of stab wounds in soft-tissues using multislice computed tomography is difficult and the hereby obtained images often lack contrast. To overcome these shortcomings we tried a new method. We gently instilled the contrast medium Lipiodol((R)) Ultra-fluide into five experimentally induced stab wounds on a pork haunch. Subsequent MSCT reconstructions of the wounds delivered clear, for medical laymen easily appreciable images regarding the stab direction and the stab depth. We believe that this easy and rapid technique can be useful in the examination of stab wounds in living and dead victims of sharp trauma.

Post-mortem imaging of laryngohyoid fractures in strangulation incidents: first results.

Fractures and soft-tissue injuries of the neck are of great importance in forensic pathology, as they help in assessing whether strangulation took place, and if so, how severely. In this study, we examined the usefulness of post-mortem imaging with multislice computed tomography (MSCT) in detecting lesions of the laryngohyoid structures and the surrounding soft-tissues. For this purpose, we examined MSCT images of the neck of eight deceased persons who had suffered different types of strangulation and compared the findings with those obtained at the subsequent forensic autopsy. In six of the eight cases (75%), the fracture findings at autopsy were concordant with those found with MSCT. In the two non-congruent cases, MSCT revealed fractures, which were not discovered at autopsy. Soft-tissue haemorrhages were detected by autopsy in five cases, but only in one case with MSCT. MSCT does not suffice in detecting soft-tissue injuries. These preliminary results are promising regarding the detection of fractures in strangulation cases. If these results can be confirmed in larger studies, we believe that post-mortem MSCT may serve - in combination with a thorough external examination and a profound incident-scene investigation - as a useful decision-making tool regarding the necessity of further examinations, i.e. autopsy.

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.

[Breast milk monitoring in Bavaria]. / Muttermilchmonitoring in Bayern.

Up to now breast milk analyses of the Bavarian Health and Food Safety Authority are limited to organochlorine pesticides, polychlorinated biphenyls (PCB) and nitro musks. These chemicals have revealed decreasing background levels in breast milk over the past two decades. To implement a monitoring program with an extended spectrum of substances suspected to be of concern a new concept for breast milk monitoring in Bavaria has been developed.

Influence of wheat phenolic Acids onFusarium Head Blight Resistance and Deoxynivalenol Accumulation.

Main free and bound phenolic acids were determined in ears of wheat cultivars and related to their ratings ofFusarium head blight susceptibility and DON-contents. Ferulic acid concentrations differed strongly during flowering. First results at this step of ear development show that concentrations of ferulic acid were negatively correlated with the relative ratings of cultivars with respect to FHB-susceptibility (r = -0.96) and DON-contents (r = -0.91), which suggests that this phenolic acid plays a role in the defence of fungal attacks by plants.

[Color coded Doppler ultrasound in diagnosis of gastroesophageal reflux]. / Farbkodierte Dopplersonographie in der Diagnostik des gastroösophagealen Refluxes.

We report the possibility to detect small gastro-oesophageal refluxes by means of colour coded Doppler(CD)ultrasonography. The choice of an adequate pulse repetition frequency, which coded velocities up to 30 cm/s into colour without aliasing phenomenon, is an important premise for a colour coded proof of reflux. The sensitivity has been increased from 87% to 94% in sonographically detection of reflux, if the results are compared with the pH metry, measured about 24 hours. It is shown by comparison of the three methods (B-mode-, CD-ultrasonography and 24 hours pH-monitoring), that there are in each case equal false negative and false positive results. So the over all agreement was just 83% of all three methods. In our opinion it should be performed an additional ultrasonography in completion to the customary pH metry, which can detect even short term and pH neutral refluxes. If it is used supplementary, the colour coded Doppler ultrasonography improves the diagnostic sensitivity especially in trifle refluxes.

[Iodine content of Bavarian consumer milk]. / Der Jodgehalt der bayerischen Konsummilch.

Over a period of one year the iodine content of the milk of 28 bavarian dairies was determined monthly by a gaschromatographical method. The annual mean value was 115 micrograms/l. In March, April and November, December, respectively a distinct increase of the concentration was observed. In the southern part of Bavaria the iodine contents were below 100 micrograms/l in contrast to the region Oberpfalz and Franken where contents up to 150 micrograms/l could be determined. Compared with concentrations in different tables the iodine content in bavarian milk could increase the iodine uptake up to 6%.

Reduced neutral DNase activity in the urine of children after cytostatic therapy.

In children with cancer a reduced neutral urine DNase activity was observed at the end of cytostatic therapy. It is presumed that disorders in the kidney functions are the cause. A low neutral DNase activity is found in the blood; the activity is inhibited by inhibitors. The inhibitors of the enzyme are split away in the kidneys so that the neutral DNase activity in urine increases. Many cytostatic drugs can induce damage to the kidneys. This may be the reason that not all inhibitors of neutral DNase are split away in the kidneys and the activity of the neutral urine DNase is reduced at the end of cytostatic therapy. The process of removing the inhibitors is independent of the filtering capacity of the kidneys.

Color doppler in the diagnosis of the gastroesophageal reflux in children: comparison with pH measurements and B-mode ultrasound.

Eighty-four high risk children were examined for suspected gastroesophageal reflux comparing 24-h esophageal pH measurements with ultrasound (US) scans with and without the use of color Doppler (CD). In 83.3 % of the patients there was unequivocal agreement (reflux or no reflux) among all three techniques; 60.7 % of the children showed reflux by pH-metry as compared to 51.2 % by B-mode US and 59.5 % by CD US. In 87 % of patients there was agreement between pH-metry and B-mode US as compared to 94 % between pH-metry and CD US. The sensitivity of reflux detection increased from 84.4 % to 98 % when CD was added to B-mode US. This improvement was thought to be due to the higher sensitivity of CD for rapid and small quantities of reflux. The small number of discrepancies between pH-metry and CD US is probably due to the inability of the former to detect neutral reflux of contents or short duration (< 30 s), while CD US may miss some cases of acid reflux due to the short time of the examination (10 min). The addition of CD increases the sensitivity of US for detecting reflux. This rapid, easy and reliable method can be used to screen high risk populations when reflux is thought to be the cause of respiratory symptoms.

On the clinical importance of Dientamoeba fragilis infections in childhood.

Clinical and laboratory findings among 123 paediatric patients infected by intestinal protozoa were analysed. Dientamoeba fragilis (D. f) was found in 102 cases. The other patients proved to be carriers of Giardia lamblia or of mixed infections with several protozoa. Acute and recurrent diarrhoea have been found to be the most common symptoms, whereas abdominal pain was most common in children with chronic infections. Peripheral blood eosinophilia was seen in a third of the children with dientamoebiasis. Metronidazole, oxytetracycline, doxycycline, and erythromycin were effective drugs in the treatment of D. f. infections. The therapy coincidentally led to the elimination of protozoal infections as well as the abdominal complaints. These results underline the pathogenic role of D. f. in children with gastrointestinal symptoms.

Dientamoeba fragilis infection, a cause of gastrointestinal symptoms in childhood.

Clinical and laboratory findings of 123 paediatric patients with infections due to intestinal protozoa were analysed. Dientamoeba fragilis (D.f.) was found in 102 cases. The other patients had infections with Giardia lamblia or mixed infections with several other protozoa. Acute and recurrent diarrhoea were the most common findings (56 cases), whereas abdominal pain was more common in children with chronic symptoms. Peripheral eosinophilia was present in 32% of the children with dientamoebiasis. Metronidazole, oxytetracycline, doxycycline, and erythromycin were the most effective drugs in the treatment of D.f. infections. The therapy led coincidentally to the sanitation of stools and elimination of abdominal complaints. The investigations underline the pathogenic role of D.f. in those children with gastrointestinal symptoms. Mixed infections of D.f. and Enterobius vermicularis suggest a vector bound transmission of D.f.

[Changes in vitamin D metabolism in children following partial intestinal resection]. / Veränderungen des Vitamin D-Stoffwechsels bei Kindern nach partieller Darmresektion.

Six children (five after partial intestinal resection, one after colectomy) were studied with respect to absorption and metabolism of vitamin D. The results showed decreased 25-OH-D3 serum concentrations below 20 ng/ml (in two patients even below 10 ng/ml), possibly due to disturbed enterohepatic circulation of vitamin D metabolites.

[Toxocariasis in childhood. Visceral larva migrans syndrome (author's transl)]. / Die Toxocariasis im Kindesalter.

A case of toxocariasis in a 2(6)/12 years old boy is described. The visceral larva migrans syndrome usually is seen in preschool children. Clinical symptoms were characterised by eosinophilia of more than 30%, leukocytosis, hepatomegaly, pulmonary infiltrations, and hypergammaglobulinaemia. There may be myocardial, ocular or central nervous system involvement, and a few affected children have died. The disease is caused by invasion of the body tissues by Toxocara canis or cati larvae, often ingested by contaminated dirt. The developmental cycle and the migration of the Toxocara larvae in the human host is discussed. Diagnosis can usually be made by clinical and serological investigations. The microprecipitation test on living larvae of Toxocara canis is highly specific for the diagnosis. There is no effective specific therapy for toxocariasis, however, treatment with thiabendazole and diethylcarbamazine may be helpful. Primary prevention of visceral larva migrans syndrome can be achieved by reduction of the children exposure to infected animals and contaminated environments, or by elimination of infections in dogs, puppies, and cats.

[Preoperative detection of a bleeding Meckel's diverticulum by 99mTc-pertechnetate scinitigraphy (author's transl)]. / Präoperativer Nachweis eines blutenden Meckel'schen Divertikels durch 99mTc-Pertechnetat-Szintigraphie.

A Meckel's diverticulum containing gastric mucosa was causing recurrent intestinal bleeding in a 5-year old boy. 99mTc-pertechnetate scintigraphy was used to demonstrate the heterotopic gastric mucosa preoperatively. Compared to intestinal radiography and angiography, 99mTc-pertechnetate scintigraphy is a mild and uncomplicated investigation without any risk and with a minimum of radiation exposure. Evaluating its results critically this procedure can be of great help in the preoperative diagnosis of intestinal bleedings of unknown origin.