Linear QSAR Regression Models for the Prediction of Bioconcentration Factors of Chloroanilines in Fish by Density Functional Theory

Density functional theory（DFT）-B3LYP level with the 6-311G＊＊（d,p） basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship（QSAR） models of the bioconcentration factors（BCF） of the anilines in fish were established using some of the following calculated descriptors： EHOMO, ENHOMO, ELUMO, ENLUMO, ΔE1（= ELUMO- EHOMO）, ΔE2（= ENLUMO- ENHOMO）, dipole moment（μ）, molecular volume（V）, vibrational energy of 0 K（Ev）, thermodynamic energy（E）, heat capacity（Cv）, entropy（Sm） and the charge of benzene ring（Qph）. Using the variable selection and leaps-and-bounds regression, the quantum chemical descriptors derived directly from the molecular structures were employed to develop a linear QSAR model between the bioconcentration factors（BCF） and two descriptors（Sm, ENHOMO） of 12 chloroanilines. Statistically, the most significant one is a two-parameter linear equation with the correlation coefficient（R^2） of 0.981 and cross-validated correlation coefficient（Rcv^2） of 0.967. The established QSAR model has good stability and predictability based on the results from Rcv2 of leave-one-out cross-validation, AIC, FIT and tα/2. The quantum chemical analyses were performed from two aspects of frontier molecular orbital and entropy. The results show that two structural describers are crucial to the bioconcentration activity of chloroanilines.

TORSIONAL IMPACT RESPONSE OF A PENNY-SHAPED CRACK IN A FUNCTIONAL GRADED STRIP

The torsional impact response of a penny-shaped crack in a nonhomogeneous strip is considered. The shear modulus is assumed to be functionally graded such that the mathematics is tractable. Laplace and Hankel transforms were used to reduce the problem to solving a Fredholm integral equation. The crack tip stress field is obtained by considering the asymptotic behavior of Bessel function. Explicit expressions of both the dynamic stress intensity factor and the energy density factor were derived.And it is shown that, as crack driving force, they are equivalent for the present crack problem. Investigated are the effects of material nonhomogeneity and (strip's) highness on the dynamic fracture behavior. Numerical results reveal that the peak of the dynamic stress intensity factor can be suppressed by increasing the nonhomogeneity parameter of the shear modulus, and that the dynamic behavior varies little with the adjusting of the strip's highness.

Modeling Integrated Coastal Flood Hazard in Hurricane Season

The manuscript proposed a procedure designed to determine the hazard of total coastal flooding during the impact of hurricanes, which uses in its formulation the combination of river flooding and that caused by marine upwelling, which is multiplied by a density factor of the water that finds an explanation for the effect is shielding and rising of the water level when the currents of both floods collide in the coastal zone. The application of the procedure experimentally in the coastal sector Sevilla, of the municipality Guama province Santiago de Cuba, resulting in the confirmation of areas previously modeled and estimated coastal flooding in the wake of extreme weather events in the study area;in addition to other new areas that confirm the actual visual and instrumental observations not included in previous studies.

Calculation of b value and its application in earthquake prediction

The improved calculation method of b value is presented in tills paper. The method can enlarge the role of earthquake occurrence frequency in b value calculation and thus increase the b value variation amplitude. In this case,the combination structure variation between earthquake magnitudes and corresponding frequencies could be shown clearly. According to the calculation and analysis for limited mainshocks in the complete seismicity data of selected monitored area with assigned consistent lowest magnitude, the precursor anomaly features, quantitative indexes and the calculation formula of relative subject function of b value variation have been preliminarily worked out. The prediction in short period (from 1 to 3 months) for damage earthquakes in the monitored area mentioned above can be put forward on the basis of the results of quantitative calculation and analysis.

Expression levels and significance of hypoxia inducible factor-1 alpha and vascular endothelial growth factor in human colorectal adenocarcinoma

Background Hypoxia-inducible factor 1 (HIF-1), a transcription factor, is overexpressed in common human cancers and their metastases. This study aimed at determining the expression levels of HIF-1α and vascular endothelial growth factor (VEGF) in SW480 cells and in colorectal adenocarcinoma tissue and ascertaining whether HIF-1α and VEGF play important roles in tumor angiogenesis. Methods HIF-1α mRNA expression was analyzed using in situ hybridization and RT-PCR. HIF-1α and VEGF protein were detected in SW480 cells and colorectal adenomas and adenocarcinomas by immunohistochemistry using streptavidin/peroxidase (SP). Western blot was used to detect HIF-1α protein extracted from SW480 cells. Microvessel density (MVD) in colorectal carcinomas was determined by anti-CD_ 34 immunostaining in colorectal carcinomas. Results Optical density values representing HIF-1α mRNA expression levels were found to be significantly higher in SW480 cells in hypoxic conditions than in cells under normoxic conditions (P<0.05) or in hypoxic conditions but treated with genistein (P<0.05). The levels of HIF-1α and VEGF protein expression in SW480 cells were significantly higher in the hypoxia group than in the normoxia group (P<0.01, P<0.05, respectively) and hypoxia/genistein group (P<0.01, P<0.05, respectively). The positive expression rates of HIF-1α mRNA changed dramatically when comparing colorectal adenomas with adenocarcinomas of different Dukes’ stages (P<0.05). HIF-1α mRNA was also expressed at higher levels in adenocarcinomas than that in adenomas (P<0.01). HIF-1α protein expression correlated significantly with VEGF protein expression and MVD.Conclusions Hypoxia induces the expression of HIF-1α and VEGF in colorectal adenocarcinomas. HIF-1α may play an important role in angiogenesis and tumor progression by regulating the expression of VEGF in human colorectal carcinomas.

Determining the relationship between chemical composition and size, shape and effective density of airborne fine particles through concurrent use of inertial and optical based measurements

This study presents the development of a medium flow, multiple slit based PM2.5 （particle aerodynamic diameter 〈2.5 μm） inertial impactor. Its performance was compared with that of a light scattering based optical particle sizer in a field study and in controlled lab based experiments using polydisperse dolomite powder as test aerosol. The impactor＇s optimum nozzle configuration had a cutoff size of 2.51 μm （aero- dynamic diameter） at an operating flow rate of 215 L/rain with a pressure drop of 0.35 kPa across the impactor stage. Because the apparent particle density of an ambient aerosol depends on the physical properties and the chemical composition of the particles, the PM2.5 mass concentration was measured with an optical particle sizer and an inertial impactor over a weekday and a weekend day in a field study during which the effective particle shape factor and density were in tandem modified in order to com- pare the results from the two sampling techniques. The correlation of the two instrument results tended towards 1：1 with increasing values of shape factor （irregular shaped） and effective particle density. This observation was supported through chemical investigations of the collected mass, which showed a higher percentage contribution from elements which are mostly of crustal nature （namely, Ca, Fe, and Mg）.

Baryon structure from Lattice QCD

We present recent lattice results on the baryon spectrum, nucleon electromagnetic and axial form factors, nucleon to △ transition form factors as well as the △ electromagnetic form factors. The masses of the low lying baryons and the nucleon form factors are calculated using two degenerate flavors of twisted mass fermions down to pion mass of about 270 MeV. We compare to the results of other collaborations. The nucleon to △ transition and △ form factors are calculated in a hybrid scheme, which uses staggered sea quarks and domain wall valence quarks. The dominant magnetic dipole nucleon to △ transition form factor is also evaluated using dynamical domain wall fermions. The momentum frame are extracted using the form factors transverse density distributions of the △ in the infinite determined from lattice QCD.