The applicability and performance of linear solvation energy relationships (LSERs) as models of responses from polymer-coated acoustic-wave vapor sensors are critically examined. Criteria for the use of these thermodynamic models with thickness-shear-mode resonator (TSMR) and surface-acoustic-wave (SAW) vapor sensors are clarified. Published partition coefficient values derived from gas-liquid ...

Novel chromophoric and fluorescent carbonitrile-functionalized poly(vinyl amine) (PVAm) and PVAm/silica particles were synthesized by means of nucleophilic aromatic substitution of 8-oxo-8H-acenaphtho[1,2-b]pyrrol-9-carbonitrile (1) with PVAm in water. The water solubility of 1 has been mediated by 2,6-O-β-dimethylcyclodextrin or by pre-adsorption onto silica particles. Furthermore, 1 was conve...

Abstract Electronic interactions in donor-π-linker-acceptor systems with barbituric acid as an electron acceptor and possible donor were investigated to screen promising candidates a push–pull character based on experimental quantum chemical studies. The tautomeric properties of 5-benzylidenebarbituric derivatives studied NMR spectra, spectrophotometric determination the pKa values, calculation...

The present study is motivated by the increasing demand to consider internal partitioning into tissues instead of exposure concentrations for environmental toxicity assessment. To this end, physiologically based pharmacokinetic (PBPK) models can be applied. We evaluated variation in accuracy PBPK model outcomes depending on tissue constituents modeled as sorptive phases and chemical distributio...

The performance of several previously designed model series of test analytes has been tested to characterize in an objective, quantitative manner modern stationary phases for reversed-phase high-performance liquid chromatography (RP-HPLC) using quantitative structure-retention relationships (QSRRs). Three QSRR approaches and three respective series of test analytes recommended for studies of th...

In an effort to facilitate drug discovery, computational methods for facilitating the prediction of various adverse drug reactions (ADRs) have been developed. So far, attention has not been sufficiently paid to the development of methods for the prediction of serious ADRs that occur less frequently. Some of these ADRs, such as torsade de pointes (TdP), are important issues in the approval of dr...

Considering the pharmaceutical importance of hydantoins, a set of 25 derivatives of phenytoin, nirvanol and 5-methyl-5-phenylhydantoin, the lipophilicities of which were gradually increased by the introduction of different alkyl, cycloalkyl and alkenyl groups in position N3, was synthesized. Their properties under consideration were either estimated empirically, by UV/Vis spectroscopy, or calcu...

We propose a reversed phase HPLC (RP-HPLC) with an alkaline-resistant silica-based stationary phase, XBridge Shield RP(18), for the determination of the lipophilicity of drugs with diverse chemical nature ranging from acidic to basic. A set of 40 model compounds with well-defined solvatochromic parameters was selected to allow a broad distribution of structural properties. The chromatographic r...

The solvatochromism of fluoresceine and its derivatives was studied in solvents of different Hydrogen Bond Donor (HBD), Hydrogen Bond Acceptor (HBA), Donor Number (DN) and Acceptor Number (AN) by their UV-Vis spectra. Results showed that position, intensity and shape of absorption bands change with type of solvent. These changes can be rationalized by solvatochromic parameters such as ...