Insights into the structural and conformational requirements of polybrominated diphenyl ethers and metabolites as potential estrogens based on molecular docking

PBDEs and their metabolites are of concern due to their increasing concentrations in the environment and their toxic effects. Knowledge about the toxicological mechanisms of PBDEs and metabolites is urgently needed for further screening. The objective of the present study was to explore the structural and conformational requirements of PBDE compounds as human estrogen receptor alpha (hERα) agonists, and further screened out hERα agonists from PBDE compounds. Molecular docking and postdocking analysis were adopted to attain the aim. The obtained results revealed that PBDEs can be primarily screened for their estrogenicity using score values, hydrogen bonds interaction with amino acid residues Glu353 and/or Arg394 might be important for HO-PBDEs’ estrogenicity. For most MeO-PBDEs, hydrophobic interaction might be the key factor affecting their estrogenic activity. The current study suggested that molecular docking and postdocking analysis can serve as an efficient pre-screening technique for identifying potential estrogens.     

Predictive modelling of dispersion controlled reactive plumes at the laboratory-scale

A model-based interpretation of laboratory-scale experimental data is presented. Hydrolysis experiments carried out using thin glass tanks filled with glass beads to construct a hypothetical and inert, homogeneous porous medium were analysed using a 2D numerical model. A new empirical formula, based upon results for non-reactive (tracer) experiments is used to calculate transversal dispersivity values for a range of grain sizes and any flow velocities. Combined with effective diffusion coefficients calculated from Stokes-Einstein type equations, plume lengths arising from mixing between two solutes can be predicted accurately using numerical modelling techniques. Moreover, pH and ion concentration profiles lateral to the direction of flow of the mixing species can be determined at any given point downstream, without the need for result fitting. In our case, this approach does not lead to overpredictions of lateral mixing, as previously reported when using parameters derived from non-reactive tracer experiments to describe reactive solute transport. The theory is based on the assumption of medium homogeneity.     

Hydrogen inhibition in wet dust removal systems by using L-aspartic: A feasible way of hydrogen explosion control measures

Alloy dust generated from automobile wheel hub grinding, after entering the wet dust collector, will react with water to produce hydrogen, thus exposing the entire ventilation and dust removal system to potential hydrogen explosion. In this paper, the inhibition mechanism and kinetic characteristics of different concentrations of L-Aspartic acid (L-Asp) on the reaction of Al_0.9Mg_0.1 alloy with water were studied with respect to adsorption morphology, chemical kinetic modeling and molecular dynamics (MD), using L-Asp as the environmentally-safe hydrogen inhibitor. The results show that within a given temperature interval, the hydrogen production rate of Al_0.9Mg_0.1 alloy dust decreases with increasing L-Asp concentration. When the L-Asp concentration exceeds 1.0g/L, the hydrogen evolution rate is almost zero. The calculated results of chemical kinetics agree with the Langmuir adsorption model, confirming that L-Asp is an ideal monolayer physical adsorption system on the surface of alloy particles. The FTIR and MD simulation results show that –NH₂ and –COOH groups in L-Asp molecules contribute greatly to the adsorption. The research results of this paper can help fundamentally avoid hydrogen generation in wet dust collectors and guarantee intrinsic safety.     

Suppression of different functional group modified powders on 9.5% CH4-air explosion and molecular simulation mechanism

Thiol and urea functionalized montmorillonite powders were successfully prepared by silane coupling agent treatments in this work. The pyrolysis characteristics, surface functional groups, and distribution of particle size of untreated montmorillonite powders (Mt), the hydroxyl functionalized montmorillonite (O–Mt), the urea functionalized montmorillonite (N–Mt), and the thiol functionalized montmorillonite (S–Mt), which was derived from the previous research, were respectively characterized by utilizing the thermogravimetric differential scanning calorimetry, Fourier transform infrared spectroscopy, as well as the laser particle analyzer. The suppression effect of the S–Mt, O–Mt, Mt, and N–Mt on a 9.5% CH₄ explosion was tested in the duct system (5 L). The obtained results indicated that N–Mt and O–Mt exhibited a better explosion suppression effect than Mt and S–Mt at the same mass concentration. Additionally, the methane/air explosion suppression mechanism of these powders could be explained by molecular simulation results that indicated the negatively electrophilic potential regions exist on the surface of O–Mt and N–Mt. Moreover, NH₄∙、 NCO∙ and ∙OH radicals, which can interrupt explosive chain reactions, were easily generated by N–Mt and O–Mt.     

Wood Modification Effects on Weathering of HDPE-Based Wood Plastic Composites

The effects of weathering on the constituents of wood and polymer matrix behavior in wood plastic composites (WPCs) were investigated. WPCs were produced from pine, extractives-free pine, and pine holocellulose fibers (60%) together with HDPE (40%). These composites were subjected to xenon-arc accelerated and outside weathering for a total of 1200 h and 120 days, respectively. The color and chemical changes that occurred on the surface of the WPCs were analyzed using a set of analytical techniques. For pine and extractive-free pine filled composites, the results showed that the total color change, lightness, and oxidation increased, while the lignin content decreased. In addition, the weight average molecular weight (Mw) and number average molecular weight (Mn) of extracted HDPE decreased with an increase in exposure time of the composites. However, HDPE crystallinity increased with longer exposure time. Lightness of holocellulose-based WPC changed the least while the change in its HDPE crystallinity was not significant compared to the other composite types. Therefore, holocellulose-based WPC may be preferred for applications where color stability is of high priority.     

Characterization of dissolved organic matter using high-performance liquid chromatography (HPLC)-size exclusion chromatography (SEC) with a multiple wavelength absorbance detector

High-performance liquid chromatography-size exclusion chromatography (HPLC-SEC) coupled with a multiple wavelength absorbance detector (200-445 nm) was used in this study to investigate the apparent molecular weight (AMW) distributions of dissolved organic matter (DOM). Standard DOM, namely humic acid, fulvic acid and hydrophilic acid, from the Suwannee River were tested to ascertain the performance and sensitivity of the method. In addition to four compounds groups: humic substances (Peak 1, AMW 16 kD), fulvic acids (Peak 2, AMW 11 kD), low AMW acids (Peak 3, AMW 5 kD), and low AMW neutral and amphiphilic molecules, proteins and their amino acid building blocks (Peak 4, AMW 3 kD), an new group that appears to include low AMW, 6-10 kD, humic substances was found based on investigating the spectra at various elution times. The spectroscopic parameter S_>365 (slope at wavelengths >365 nm) was determined to be a good predictor of the AMW of the DOM. The detector wavelength played an important role in evaluating the AMW distribution. For some fractions, such as the humic and low AMW non-aromatic substances, the error in measurement was ±30% as determined by two-dimensional chromatograms detected at an artificially selected wavelength. HPLC-SEC with multiple wavelength absorbance detection was found to be a useful technique for DOM characterization. It characterized the AMW distributions of DOM more accurately and provided additional, potentially important information concerning the properties of DOM with varying AMWs.     

Brood sex ratio is dependent on female mating status in polygynous great reed warblers

Females capable of adjusting the sex ratio of their offspring should be more fit than females lacking such an ability. In polygynous birds where breeding success in males is more strongly influenced by body size and/or attractiveness than in females, females might produce more sons when predicting good conditions or when mating with attractive males. Polygynous great reed warbler, Acrocephalusarundinaceus, males direct most of their feeding effort to the primary (first-hatching) nest and in these nests increase their feeding effort in relation to the brood sex ratio (proportion of sons). Therefore, with the expectation of well-nourished sons, we would predict that females which start breeding first within harems might produce more sons than those which start breeding later, and in anticipation of sons with good genes, that females mated to polygynous males might produce more sons than females mated to monogamous males. I took blood samples from hatchlings and determined the sex using DNA markers. The sex ratio of primary (monogamous and polygynous primary) broods is more male-biased (mean 0.58 males, n = 50) than that of secondary (polygynous secondary and tertiary) broods (mean 0.46, n = 25). Moreover, in the secondary broods with the largest clutch (five eggs), in which offspring are most likely to suffer food shortage, the sex ratio was distinctively female biased (mean 0.33, n = 10). In the primary broods, sex ratio was correlated to harem size. The results suggest that great reed warbler females modify the brood sex ratio to produce both well-nourished sons and sons with good genes, but the former effect is probably stronger than the latter factor. Received: 11 March 1998 / Accepted after revision: 23 May 1998     

MNLR and ANN structural group contribution methods for predicting the flash point temperature of pure compounds in the transportation fuels range

A QSPR method is presented for predicting the flash point temperature (FPT) of pure compounds in the transportation fuels range. A structural group contribution method is used to determine the flash point temperature using two techniques: multivariable nonlinear regression and artificial neural networks. The method was used to probe the structural groups that have significant contribution to the overall FPT of pure compounds and arrive at the set of 37 atom-type structural groups that can best represent the flash point for about 375 substances. The input parameters to the model are the number of occurrence of each of the 37 structural groups in each molecule. The neural network method was the better of the two techniques and can predict the flash point of pure compounds merely from the knowledge of the molecular structure with an overall correlation coefficient of 0.996 and overall average and maximum errors of 1.12% and 6.62%, respectively. The results are compared to the more traditional approach of the SGC method along with other methods in the literature.