Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List

The KOWWIN and ALOGPS octanol-water partition coefficient (K~ow~) estimation software programs were compared for their capacity to accurately predict log K~ow~ values of 1545 organic compounds on the publicly available Domestic Substances List (DSL) from Environment Canada for which experimental data is available. Approximately equivalent log K~ow~ error statistics were observed between KOWWIN and ALOGPS against available experimental data. Substantial predictive differences were observed between the two programs for 6529 compounds not having experimental K~ow~ data on the Canadian DSL. Predictive differences of up to 40 log K~ow~ units were found between KOWWIN and ALOGPS, and in some cases, the discrepancies were sufficiently large that strongly opposing hydrophobicity classifications were obtained

Investigation by laser doppler velocimetry of the effects of liquid flow rates and feed positions on the flow patterns induced in a stirred tank by an axial-flow impeller

The (ow patterns established in a continuously-fed stirred tank, equipped with a Mixel TT axial-(ow impeller, have been investigated bylaser Doppler velocimetry, for a high and a low value of mean residence time—mixing time ratio. The pseudo-two-dimensional axial– radial-velocityvector plots, as well as the spatial distributions of the tangential velocitycomponent and the velocitypro;les around the impeller, show that the interaction between the incoming liquid and the liquid entrained bythe agitator rotation cause the (ow pattern in the vessel to become stronglythree-dimensional, especiallyin the region between the plane, where the feeding tube lies, and the 180◦-downstream plane. The increase in the liquid (ow rate and the location of the feed entryboth a$ect the (ow pattern, with the latter having a more pronounced e$ect. The overall process, in this mode of operation, depends upon the appropriate con;guration and choice of parameters: for conditions corresponding to high liquid (ow rates, the (ow patterns indicate the possibilityof short-circuiting, when the liquid is fed into the stream being drawn bythe agitator and when the outlet is located at the bottom of the vessel

Low impact weight-bearing exercise in an upright posture achieves greater lumbopelvic stability than overground walking

The aim of this study was to determine the kinematic differences between movements on a new exercise device (EX) that promotes a stable trunk over a moving, unstable base of support, and overground walking (OW). Sixteen male participants performed EX and OW trials while their movements were tracked using a 3D motion capture system. Trunk and pelvis range of motion (ROM) were similar between EX and OW in the sagittal and frontal planes, and reduced for EX in the transverse plane. The pelvis was tilted anteriorly, on average, by about 16 degrees in EX compared to OW. Hip and knee ROM were reduced in EX compared to OW. The exercise device appears to promote similar or reduced lumbopelvic motion, compared to walking, which could contribute to more tonic activity of the local lumbopelvic musculature

Practical, reliable and inexpensive assay of lycopene in tomato products based on the combined use of light emitting diode (LED) and the optothermal window

Light emitting diode (LED) combined with the concept of optothermal window (OW) is proposed as a new approach (LED-OW) to detect lycopene in a wide range of tomato-based products (tomato juice, tomato ketchup, tomato passata and tomato puree). Phytonutrient lycopene is a dominant antioxidant in these products while beta-carotene is present in significantly lower quantities. Therefore for all practical reasons the interfering effect of beta-carotene at 502 nm analytical wavelength can be neglected. The LED-OW method is low-cost and simple, yet accurate and precise. The major attributes of the new method are its rapid speed of response and the fact that no preparation whatsoever of the sample is needed before the analysis. The lycopene found in tomato products studied here varies from 8 mg/100 g to 60 mg/100 g fresh product. Results obtained by LED-OW method were compared to the outcome of conventional, time consuming spectrophotometric methods and the correlation was very good (R = 0.98). Precision of the LED-OW instrumental setup ranged from 0.5 to 7.4%; the RSD achieved for lycopene-richest samples (= 40 mg/100 g) did not exceed 1.7%. Repeatability of analysis by LED-OW was found to vary between 0.7 and 7.1%

A comparative assessment of octanol-water partitioning and distribution constant estimation methods for perfluoroalkyl carboxylates and sulfonates

New experimental data is available in the literature regarding the octanol-water distribution behavior of representative straight chain perfluoroalkyl carboxylate (PFCA) and sulfonate (PFSA) congeners. The current study provides the first investigation into the predictive ability of various software programs for estimating the corresponding octanol-water partitioning (log P) and distribution (log D) constants of PFCAs and PFSAs. Wide predictive variation was found within and between the various methods. Several programs were able to accurately estimate the log P/D fragmental contributions of a -CF~2~- group for PFCAs, as well as the associated Gibbs free energies for partitioning into octanol from water due to the hydrophobic character of the perfluoroalkyl chain (Δ~hydrophobic~G~ow~). Only the SPARC log D method accurately predicted the electrostatic contributions of the carboxylate head group (Δ~electrostatic~G~ow~) towards octanol-water partitioning for PFCAs. Similar log D values and organic carbon normalized sediment-water partitioning coefficients (K~oc~) for PFCAs and PFSAs having equivalent perfluoroalkyl chain lengths suggests potentially equivalent Δ~electrostatic~G~ow~ and Δ~hydrophobic~G~ow~ contributions towards lipophilic partitioning for these two contaminant classes, regardless of head group identity. In contrast, there are potentially different Δ~electrostatic~G~ow~ and Δ~hydrophobic~G~ow~ contributions towards proteinophilic partitioning

Thermal diagnostic of the Optical Window on board LISA Pathfinder

Vacuum conditions inside the LTP Gravitational Reference Sensor must comply with rather demanding requirements. The Optical Window (OW) is an interface which seals the vacuum enclosure and, at the same time, lets the laser beam go through for interferometric Metrology with the test masses. The OW is a plane-parallel plate clamped in a Titanium flange, and is considerably sensitive to thermal and stress fluctuations. It is critical for the required precision measurements, hence its temperature will be carefully monitored in flight. This paper reports on the results of a series of OW characterisation laboratory runs, intended to study its response to selected thermal signals, as well as their fit to numerical models, and the meaning of the latter. We find that a single pole ARMA transfer function provides a consistent approximation to the OW response to thermal excitations, and derive a relationship with the physical processes taking place in the OW. We also show how system noise reduction can be accomplished by means of that transfer function.Comment: 20 pages, 14 figures; accepted for publication in Class. Quantum Gra

Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models

The octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and SMD solvation models. At both levels of theory with all solvation models, absolute log D~ow~ calculated for the straight chain C~1~ through C~7~ PFSAs display a substantial negative bias against available experimental data and expected trends by several log units. However, the SMD solvation model achieves accurate relative log D~ow~ accuracy, yielding fragmental contributions of a -CF~2~- group towards the log D~ow~ of 0.51+/-0.02 to 0.54+/-0.01 units (-3.0+/-0.1 to -3.1+/-0.1 kJ/mol), in good agreement with the experimental value of 0.61 units (-3.4+/-0.1 kJ/mol). In contrast, the IEFPCM-UFF and CPCM solvation models exhibit either invariant log D~ow~ with increasing perfluoro-n-alkyl chain length (CPCM) or a modestly decreasing trend (IEFPCM-UFF)

Large-eddy simulation of a particle-laden turbulent channel flow

Large-eddy simulations of a vertical turbulent channel flow with 420,000 solid particles are performed in order to get insight into fundamental aspects of a riser flow The question is addressed whether collisions between particles are important for the ow statistics. The turbulent channel ow corresponds to a particle volume fraction of 0.013 and a mass load ratio of 18, values that are relatively high compared to recent literature on large-eddy simulation of two-phase ows. In order to simulate this ow, we present a formulation of the equations for compressible ow in a porous medium including particle forces. These equations are solved with LES using a Taylor approximation of the dynamic subgrid-model. The results show that due to particle-uid interactions the boundary layer becomes thinner, leading to a higher skin-friction coefcient. Important effects of the particle collisions are also observed, on the mean uid prole, but even more o on particle properties. The collisions cause a less uniform particle concentration\ud and considerably atten the mean solids velocity prole