DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/water Partition Coefficients (lgK_(ow)) and Aqueous Solubility (–lgS_w) of All PCDD Congeners

Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.

Characterization and separation of DNA complexes containing poly-L-lysine with or without the modification of PEG by capillary electrophoresis

The characterization of complexes is particularly critical for quality control and development of gene delivery systems. Here, the method of capillary zone electrophoresis （CZE） for the characterization of DNA and polyoL-lysine （MW 28 500） or DNA and poly-L-lysine modified with polyethylene glycol （MW10 000） complexes at various charge ratios in phosphate buffer is described firstly. During the characterization, DNA complexes can be separated into various components with different charge-to-mass ratio, i.e, components with single physicochemical property. And also the size and zeta potential of complexes were characterized by using photon correlation spectroscopy. This method is useful to characterize various complexes formed by DNA and polycations, and has the potential to separate complexes into homogeneous component for better transfection efficiency in vitro and in vivo in future.

Study on ceramic photonic bandgap structure with three-dimensional diamond lattice

A novel process, which was based on powder injection molding, was investigated for the fabrication of ceramic photonic bandgap structure with three-dimensional diamond lattice. The SiO2-TiO2 ceramic powder was mixed with a water-soluble agent to produce slurry. The slurry was then injected into an epoxy mold with inverse diamond lattice, fabricated by the stereolitographic rapid prototyping process. To increase the density of the green compact, cold isostatic pressing was applied on the unit. Using thermal debinding, the water-soluble agent and the epoxy were extracted at 360 and 650 K, respectively. Sintering was immediately done at 950 K for 5 h and the desired three-dimensional ceramic structure was obtained. The calculated band diagram for this structure indicated the existence of an absolute photonic bandgap for all wave vectors. At 14.7-18.5 GHz, a complete band gap was located with a maximum attenuation of 30 dB at 17 GHz, when transmission was measured in the 〈100〉 direction between 10 and 20 GHz.