Structural characterization and prediction of Kovats retention indices (RI) for alkylbenzene compounds

A new molecular structural characterization (MSC) method called the molecular vertex eigenvalue correlative index (MVECI) is constructed and used to describe the structures of 122 alkylbenzene compounds. Through multiple linear regression (MLR) and stepwise multiple regression (SMR), a quantitative structure-retention relationship (QSRR) model with correlation coefficient (R) of 0.995 is obtained. Through partial least-square regression (PLS), another QSRR model with correlation coefficient (R) of 0.991 is obtained. The estimation stability and prediction ability of the two models are strictly analyzed by both internal and external validations. For the internal validation, the cross-validation (CV) correlation coefficients (R _CV) of the two models are 0.993 and 0.988. For the external validation, the correlation coefficients (R _test) of the two models are 0.996 and 0.995, respectively. The results show that the stability and predictability of the models are good, and the molecular vertex eigenvalue correlative index can successfully describe the structures of alkylbenzene compounds.     

StepScan DSC

StepScan DSC technique was used for the study of the glass transition phenomenon. This method allows relatively good monitoring of reversing and non-reversing processes, and thus is very useful tool for glass transition studies of wide type of glass-forming materials, including inorganic glasses as well as organic polymers. In this work, experience with the StepScan DSC technique is summarized. Some interesting results of its application are presented, such as determination of glass transition temperature independent on thermal history of glass, discovered relationship between the slope of temperature dependence of C _p in T _g, and Angel’s index of fragility and estimation of viscosity glass transition temperature, T _g,η.     

Quantitative Structure�CRetention Relationship Study on Nitrogen-Containing Polycyclic Aromatic Compounds by Using Molecular Electronegativity Interaction Vector

The molecular structures of 117 nitrogen-containing polycyclic aromatic compounds (N-PACs) were described by a method of molecular structural characterization (MSC) called molecular electronegativity interaction vector (MEIV). The samples were divided into a training set and a test set. For the training set, a quantitative structure?Cretention relationship (QSRR) model was built up by multiple linear regression (MLR) and the model was evaluated by performing the cross validation with the leave-one-out (LOO) procedure. The correlation coefficient (R) and the cross-verification correlation coefficient (R _CV) of the model were 0.992 and 0.991, respectively. Moreover, the model was evaluated by the test set and satisfactory results with a correlation coefficient (R _test) of 0.993 were obtained. The results suggested good stability and predictability of the model.     

Free volumes in nematic and smectic liquid-crystalline polymers probed by positron annihilation

Free volumes in thermotropic side-chain liquid-crystalline polymers were probed by positron annihilation technique. Lifetime spectra of positrons were measured in the temperature range between 130 and −60°C in cooling. For a nematic liquid-crystalline polymer (polyacrylate), the lifetime of ortho-positronium (τ₃) was decreased with decreasing temperature above the glass transition temperature (T_g, 21°C) with larger temperature coefficient than that below T_g. The intensity of ortho-positronium (I₃) was constant above T_g. These facts mean that the size of the free-volume holes decreased with the decreasing the temperature but the concentration was almost constant in nematic phase. For a smectic liquid-crystalline polymer (poly(p-methylstyrene) derivative), a discontinuous decrease in the value of τ₃ and that of I₃ were observed at 107°C, which was the transition temperature from smectic to crystalline phase. Such discontinuous changes were not observed for the polyacrylate specimen. This difference was considered to be attributed to the higher-ordered structure of the smectic phase. © 1996 John Wiley & Sons, Inc.     

Polyacrylate/silica nanocomposite materials prepared by sol-gel process

Polyacrylate/silica nanocomposite was prepared by sol-gel process via in situ emulsion polymerization. The influence of the synthetic conditions, such as the ratio of different monomers and the contents of tetraethoxysilane (TEOS), γ-methacryloxypropyltrimethoxysilane (Z-6030), diethanolamine (DAM) and ammonium persulfate (APS) on the physical mechanical properties of polyacrylate/silica nanocomposite was investigated in details. Dynamics Laser Scattering (DLS) indicated that the average diameter of the polyacrylate/silica latex particles (177 nm) was bigger than that of the pure polyacrylate latex particles (105.3 nm), but the ζ potential of polyacrylate/silica was decreased respectively in contrast to that of the polyacrylate. Differential Scanning Calorimeters (DSC) analysis confirmed that the glass transition temperature of polyacrylate/nano-SiO₂ (T_g = −24 °C) was higher than that of polyacrylate (T_g = −36 °C). UV analysis showed that the UV absorbency of polyacrylate/silica was improved evidently in contrast to that of polyacrylate.     

Structural Characterization and Acute Toxicity Prediction of Substituted Aromatic Compounds by Using Molecular Vertexes Correlative Index

A molecular structural characterization (MSC) method called molecular vertexes correlative index (MVCI) was used to describe the structures of 30 substituted aromatic compounds. Through multiple linear regression (MLR) and stepwise multiple regression (SMR), a quantitative structure-toxicity relationship (QSTR) model with 4 variables was obtained. The correlation coefficient (R) of the model was 0.9467. Through partial least-squares regression (PLS), another QSTR model with 5 principal components was obtained. The correlation coefficient (R) of the model was 0.9518. Both models were evaluated by performing the cross-validation with the leave-one-out (LOO) procedure and the Cross-Validation (CV) correlation coefficients (RCV) were 0.9208 and 0.9214, respectively. The results suggested good stability and predictability of the models, and the molecular vertexes correlative index could successfully describe the structures of the substituted aromatic compounds.     

Cytotoxicity and 2D-QSAR study of some heterocyclic compounds

Herein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC₅₀ values (Log of LC₅₀) against brine shrimp lethality bioassay in order to derive the 2D-QSAR models using MLR, PLS and ANN methods. The best predictive models by MLR, PLS and ANN methods gave highly significant square correlation coefficient (R²) values of 0.83, 0.81 and 0.91 respectively. The model also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient Q² (0.74).     

Study of poly(bisphenol A carbonate) relaxation kinetics at the glass transition temperature

In this work, the variations of the relaxation times are investigated above and below the glass transition temperature of a model amorphous polymer, the polycarbonate. Three different techniques (calorimetric, dielectric and thermostimulated currents) are used to achieve this goal. The relaxation time at the glass transition temperature was determined at the temperature dependence convergence of the relaxation times calculated with dynamic dielectric spectroscopy (DDS) for the liquid state and thermostimulated depolarisation currents (TSDC) for the vitreous state. We find a value of τ(T_g) = 110 s for PC samples. The knowledge of the temperature dependence, τ(T), and the value τ(T_g) enables to determine the glass-forming liquid fragility index, m. We find m = 178 ± 5.