Consensus kNN QSAR: a versatile method for predicting the estrogenic activity of organic compounds in silico. A comparative study with five estrogen receptors and a large, diverse set of ligands

Quantitative structure-activity relationships (QSARs) have proved increasingly useful for predicting the biological activities of molecules (e.g., their binding affinities to different receptors) and can be used in environmental chemistry as a preliminary tool for screening the activities of untested molecules, producing valuable information on which compounds should be tested more thoroughly with experimental affinity assays or in animals. The predictive ability of the consensus kNN QSAR method is corroborated here using a diverse set of 245 compounds, which have been assayed for their relative binding affinities to the estrogen receptor of four species: human (ER alpha and ER beta), calf, mouse, and rat. Leave-one-out cross-validation (LOO-CV) and gamma-randomization tests were applied to the QSAR models for internal validation, and separate training and test sets were used for external validation. The internal predictive abilities of the consensus models for all five data sets were convincing, with cross-validated correlation coefficients (LOO-CV q2 values) varying from 0.69 (human ER beta data) to 0.79 (human ER alpha data). The external predictive abilities were also encouraging, as the predictive r2 scores (pr-r2 values) varied from 0.62 (human ER beta data) to 0.77 (calf and mouse data). The results indicate that consensus kNN QSAR is a feasible method for rapid screening of the estrogenic activity of organic compounds.     

Effect of hot drawing on properties of wet‐spun poly(L,D‐lactide) copolymer multifilament fibers

Polylactide stereocopolymer multifilament fibers were prepared by wet spinning and subsequent hot drawing. The stereocopolymers were poly‐(L,D ‐lactide) [P(L,D )LA], L/D ratio 96/4, and poly‐(L,DL ‐lactide) [P(L,DL )LA], L/DL ratio 70/30. They were dissolved in dichloromethane and coagulated in a spin bath containing ethanol. The hot‐drawing temperature was 65°C. The draw ratios (DR) were upto 4.5 to the P(L,D )LA 96/4 filaments and upto 3 to the P(L,DL )LA 70/30 filaments. Wet spinning decreased crystallinities of both copolymers. Hot drawing increased the crystallinity of the P(L,D )LA 96/4 filament but not to the level of the original copolymer, whereas the as‐spun and the hot‐drawn P(L,DL )LA 70/30 filaments were amorphous. The filament diameter, tenacity, Young's modulus, and elongation at break were dependent on the DR. The maximum tenacity (285 MPa) and Young's modulus (2.0 GPa) were achieved with the P(L,D )LA 96/4 filament at the DR of 4.5. Respectively, the maximum tenacity of the hot‐drawn P(L,DL )LA 70/30 filament was 175 MPa and Young's modulus 1.3 GPa at the DR of 3. Hot drawing slowed down in vitro degradation rate of both stereocopolymer filaments. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Effect of purified Trichoderma reesei cellulases on formation of cotton powder from cotton fabric

The mode of action of monocomponent purified Trichoderma reesei cellobiohydrolases (CBHI and CBHII) and endoglucanases (EGI and EGII) on cotton fabrics was studied by analyzing the weight loss of the fabric, the reducing sugars, the soluble oligosaccharides and the molecular weight of the cotton powder formed. The impact of mechanical action on these factors was also evaluated. EGI and EGII released the highest amounts of reducing sugars and soluble oligosaccharides in both treatments with or without additional mechanical action. After cellulase treatment without additional mechanical action, all of the cellulases were found to have reduced the molecular weight of cotton poplin powder. When mechanical action was combined with enzyme treatments, only EGII reduced the molecular weight. The weight loss of EG‐treated fabrics was clearly higher than the weight loss of CBH‐treated fabrics with both low and high mechanical action levels. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 90: 1917–1922, 2003     

Emissions of DEHP‐free PVC flooring

Degrading 2‐ethylhexyl‐containing PVC floorings (eg DEHP‐PVC floorings) and adhesives emit 2‐ethylhexanol (2‐EH) in the indoor air. The danger of flooring degradation comes from exposing occupants to harmful phthalates plasticisers (eg DEHP), but not from 2‐EH as such. Since the EU banned the use of phthalates in sensitive applications, the market is shifting to use DEHP‐free and alternative types of plasticisers in PVC products. However, data on emissions from DEHP‐free PVC floorings are scarce. This study aimed at assessing the surface and bulk emissions of two DEHP‐free PVC floorings over three years. The floorings were glued on the screed layer of concrete casts at 75%, 85%, and 95% RH. The volatile organic compounds (VOCs) were actively sampled using FLEC (surface emissions) and micro‐chamber/thermal extractor (µ‐CTE, bulk emissions) onto Tenax TA adsorbents and analyzed with TD‐GC‐MS. 2‐EH, C9‐alcohols, and total volatile organic compound (TVOC) emissions are reported. Emissions at 75% and 85% RH were similar. As expected, the highest emissions occurred at 95% RH. 2‐EH emissions originated from the adhesive. Because the two DEHP‐free floorings tested emitted C9‐alcohols at all tested RH, it makes the detection of flooring degradation harder, particularly if the adhesive used does not emit 2‐EH.     

I'll Find it Where I Can: Exploring the Role of Resource and Financial Constraints in Search Behaviour among Innovators

The search for new knowledge is often driven by problems that firms face in their innovative activities. Although a considerable effort has been made to explore the search for innovation, little attention has been placed on the concept of problemistic search. Indeed, there are only few studies that examine how the challenges that firms face in their innovation processes shape the nature and direction of their search activities. Using the Finnish Innovation Survey, this study explores the impact of different types of problems on the use of internal and external knowledge sources. The results show that firms under resource constraints tend to use external sources of knowledge in their search activities rather than internal ones. However, those firms who are constrained by finance tend to search both internally and externally. The paper explores the implications of these results for theory and future empirical research.     

Preparation of Mono‐, Di‐ and Hemicalcium Ferrite Phases via Melt for Reduction Kinetics Investigations

Iron ore concentrates that are used in the iron production are usually agglomerated into sinter or pellets in order to improve their properties in the blast furnace. The main minerals in the magnetite base sinters are hematite, magnetite and Si and Al containing calcium ferrites of which the latter can exist as either monocalcium ferrite, dicalcium ferrite or hemicalcium ferrite depending on the conditions and on the material's iron/calcium‐ratio. In order to study the reduction behaviour of the sinter in the iron production, samples of monocalcium ferrite, dicalcium ferrite and hemicalcium ferrite were prepared by melting different proportions of pure calcium and iron oxides. After melting the samples were cast and cooled. Samples of hemicalcium ferrite were also heated at a certain temperature before the actual reduction experiments in order to ensure the wanted phase composition of the samples. The mineral compositions of the samples were verified using scanning electron microscopy (SEM‐EDS) as well as X‐ray diffraction (XRD). The verification showed that it was possible to produce the samples of calcium ferrites via melting. The conditions needed to reduce the calcium ferrites were estimated with thermodynamic calculations.     

Depressed fibromyalgia patients are equipped with an emphatic competence dependent self-esteem

Employing a recently developed questionnaire we studied the self-esteem structure of 61 female fibromyalgia (FM) patients by comparing them with i) 40 healthy psychology students and ii) 37 patients suffering from rheumatoid arthritis. Depressed FM patients (n=36) had a high need to gain self-esteem through competence and others' approval combined with a low basic sense of self-esteem. In this regard they differed significantly from the healthy controls who had a more equal amount of the two types of self-esteem. These patients had also a more demanding and "hard-driving" self-esteem structure than either control group and exhibited a lower self-assertiveness and less emotional candour than the healthy controls. The non-depressed FM patients did not display this self-esteem pattern. In conclusion, FM patients are probably not a homogeneous group. Furthermore, we suggest that an emphatic competence-dependent self-esteem is one vulnerability factor which, in proper genetic and environmental conditions, increases susceptibility to fibromyalgia and depression.     

The effect of water‐soluble polymers on rheology of microfibrillar cellulose suspension and dynamic mechanical properties of paper sheet

Rheological properties of fiber/polymer suspensions and dynamic mechanical analysis (DMA) of paper sheets containing the same polymers were measured. Correlations between viscoelastic properties of suspensions and strength of paper sheet are presented. Rheological properties of suspensions of microfibrillar cellulose (MFC) and a set of water soluble polymers were measured. Rheological properties of these complex fluids vary considerably depending on the added polymer. A suspension of fiber and carboxymethyl cellulose (CMC) exhibits a viscosity higher than the sum of the viscosity of the individual components in the suspension. In contrast, when cationic starch (CS) is used together with the fiber, the yielding behavior rather than the viscosity is characteristic of the suspension. Dynamic mechanical properties of paper sheets containing CMC or CS as additives were studied at different humidity levels. Different yielding behavior observed in oscillatory rheology can be correlated with straining behavior in dynamic mechanical properties. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Do ergonomically designed school workstations decrease musculoskeletal symptoms in children? A 26-month prospective follow-up study

Workstations at school are among several factors that contribute to musculoskeletal symptoms among school-aged children. The aim of this study was to investigate the effects of ergonomically designed workstations on schoolchildren's musculoskeletal symptoms as compared to conventional workstations. In the first 14-month phase of the study (2002-2003, two schools), 42 from the intervention and 46 from the control school participated. In the total follow-up of 26 months (2002-2004), 23 in the intervention group and 20 in the control group participated. Anthropometrics and musculoskeletal symptoms were measured. In general, the ergonomically designed school workstations did not decrease present neck-shoulder, upper back, low back and lower limbs strain and pain, compared to conventional ones during follow-ups.