Solvent Effects on the Structure-Activity Relationship of Pharmacological Active 3-Substituted-5,5-Diphenylhydantoins

Absorption spectra of eight 3-substituted-5,5-diphenylhydantoins have been recorded in fourteen solvents in the range 200–400 nm. The effect of solvent dipolarity/polarizability and solvent/solute hydrogen bonding interactions are analyzed by means of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The lipophilic activity of the investigated hydantoins was estimated by the calculation of log ₁₀ P values with the Advanced Chemistry Development Software. The calculated values of log ₁₀ P were correlated with the ratio of the contributions of specific solvent interactions, and, by employing the linear dependence thus obtained, the pharmacological activity of the studied hydantoin derivatives is discussed.     

Prediction of soil organic carbon partition coefficients by soil column liquid chromatography

To avoid the limitation of the widely used prediction methods of soil organic carbon partition coefficients (KOC) from hydrophobic parameters, e.g., the n-octanol/water partition coefficients (KOW) and the reversed phase high performance liquid chromatographic (RP-HPLC) retention factors, the soil column liquid chromatographic (SCLC) method was developed for KOC prediction. The real soils were used as the packing materials of RP-HPLC columns, and the correlations between the retention factors of organic compounds on soil columns (ksoil) and KOC measured by batch equilibrium method were studied. Good correlations were achieved between ksoil and KOC for three types of soils with different properties. All the square of the correlation coefficients (R2) of the linear regression between log ksoil and log KOC were higher than 0.89 with standard deviations of less than 0.21. In addition, the prediction of KOC from KOW and the RP-HPLC retention factors on cyanopropyl (CN) stationary phase (kCN) was comparatively evaluated for the three types of soils. The results show that the prediction of KOC from kCN and KOW is only applicable to some specific types of soils. The results obtained in the present study proved that the SCLC method is appropriate for the KOC prediction for different types of soils, however the applicability of using hydrophobic parameters to predict KOC largely depends on the properties of soil concerned.     

Solubility and Flory Huggins parameters of SBES, poly(styrene-b-butene/ethylene-b-styrene) triblock copolymer, determined by intrinsic viscosity

Solubility parameter and Flory Huggins interaction parameter of a triblock SBES have been obtained from intrinsic viscosity measurements. The solubility of the block copolymer in all solvents (methyl-cyclohexane, cyclohexane, cyclopentane, toluene and benzene) was found good except in the case of n-hexane. The results obtained are similar to other found in literature for SBR and SBS rubbers, and indicate that cyclohexane and cyclopentane and methylcyclohexane are the most compatible solvents for this kind of polymer.     

STABILITY OF POLY（N,N＇-METHYLENEBISACRYLAMIDE-co-4-VINYLPYRIDINE） MICROGEL DISPERSION AND ADJUSTMENT OF THE HYDROPHOBICITY IN THE MICROGELS

In the UV-Vis spectra of pure light-scattering systems, there is an exponential relationship between absorbance and wavelength （A = Kλ^-n）. Here, the exponent n is named as flocculation-coagulation parameter. In the present paper, the effects of different additives on the stability of poly（N,N＇-methylenebisacrylamide-co-4-vinylpyridine） （poly（Bis-co-4-VP）） microgel dispersion were studied in detail via this parameter. The results showed that the stability of the dispersion mainly comes from the ionization of pyridine groups, making the microgel positively charged on its surface. This was confirmed by the measurement of Zeta potential and the result of conductometric titration. The result of fluorescence analysis indicated that the hydrophobicity in the microgels is enhanced with the increase in total 4-VP unit content.     

Retention of ionizable compounds on HPLC. Modelling retention for neutral and ionizable compounds by linear solvation energy relationships

Summary A global LSER model that relates HPLC retention to mobile phase composition and pH is tested for a varied group of solutes, both neutral and ionizable, in a polymeric column and methanol-water mobile phases. It is compared to the local LSER model developed only for a given mobile phase, i.e., a fixed organic modifier content, and to the global LSER model set only for neutral solutes. The global LSER model for neutral and ionizable solutes requires a few supplementary parameters over the other models tested, but it accounts for retention under any experimental conditions for a given column and methanol-water mobile phases, describing properly the interactions established in the HPLC system (hydrophobicity, hydrogen-bond acidity and basicity, dipolarity/polarizability…). This paper is number 13 of a series with the same general title: “Retention of Ionizable Compounds on HPLC” published in various journals.     

Characterization of a convection-based support microstructure through a flow resistance parameter

Modern convection-based supports differ substantially in pore size, porosity, and microstructure topology. Due to such variability, it is challenging to evaluate the contribution of a particular microstructure topology on flow resistance. We demonstrated that the flow resistance parameter ($\varphi$) introduced decades ago can be used as a criterion to evaluate the effect of microstructure topology on a pressure drop when the pore size is used as a characteristic support dimension. Furthermore, the $\varphi$ value of simple cubic packing was calculated over the entire range of open porosity and compared to the $\varphi$ values determined for pressure drop models derived for particular convection-based supports and experimental values of various convection-based supports from the literature. It was shown that different convection-based supports become clustered into distinct groups when plotted according to their $\varphi$ and open porosity values, allowing their discrimination.     

A group additivity approach for the estimation of heat capacities of organic liquids and solids at 298 K

A group additivity method is described which provides heat capacity estimates of the condensed phase. The data base consists of 810 liquids and 446 solids. Group values for carbon in various common substitution and hybridization states and for 47 functional groups are provided. The standard error of estimation using this approach on this data base is 19.5 (liquids) and 26.9 J/ (mole K) (solids). This can be compared to typical experimental uncertainties of 8.12 and 23,4 J/ (mole K) associated with these measurements, respectively. Experimental uncertainties were estimated from the numerical differences obtained for a given substance from multiple independent literature reports.     

Ab initio calculations ofp-Cl2C6H4 molecule and its35Cl NQR parameters

Ab initio calculations ofp-dichlorobenzene molecule were carried out using the Hartree-Fock method in the 6–31 G* valence-split basis set. The molecule was also calculated by the MNDO method in the valence sp-basis set for comparison. The populations of the valent p-orbitals of the C and CI atoms were analyzed. The optimized geometry of the molecule as well as its³⁵Cl NQR frequency and the asymmetry parameter of the electric field gradient at the³⁵CI nuclei calculated using the populations of the less diffuse components of the valent p-orbitals of the Cl atoms are in agreement with the corresponding experimental values for the -modification of 1,4-Cl₂C₆H₄.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 2177–2179, September, 1996.     

Sr／Ca比变化对红色荧光粉Ca1-xSrxS：Eu^2＋的影响

在CO气氛下采用固相反应法合成了发红光的Ca1-xSrxS:Eu^2 荧光粉，研究了基质阳离子Sr／Ca比变化对其晶体性质及发光性能的影响。结果表明，随着Sr／Ca比的减少，荧光粉的晶胞参数逐渐降低；同时，由于受电子云膨胀效应和晶体场影响，发射主峰向长波方向移动，红色比逐渐增大，色纯度提高。