RP-HPTLC Retention Data in Correlation with the In-silico ADME Properties of a Series of s-triazine Derivatives.

The properties relevant to pharmacokinetics and pharmacodynamics of four series of synthesized s-triazine derivatives have been studied by Quantitative structure-retention relationship (QSRR) approach. The chromatographic behavior of these compounds was investigated by using reversed-phase high performance thin-layer chromatography (RP-HPTLC). Chromatographic retention (R M (0)) was correlated with selected physicochemical parameters relevant to pharmacokinetics, i.e. ADME (absorption, distribution, metabolism and excretion). In addition, the ability to act as kinase inhibitors and protease inhibitors was predicted for all investigated triazine classes. Also, in order to confirm similarities/dissimilarities between series of examined compounds, principal component analysis (PCA) based on calculated ADME properties was conducted. The R M (0) values of the s-triazine derivatives have been recommended for description and evaluation of pharmacokinetic properties. According to results of this study, the synthesized s-triazine derivatives meet pharmacokinetic criteria of preselection for drug candidates.

QSRR modeling of retention behavior of some s-triazine derivatives.

The properties relevant to lipophilicity of four series of synthesized s-triazine derivatives have been studied by quantitative structure-retention relationship (QSRR) approach. Examination of chromatographic behavior revealed a linear correlation between RM values and the volume fraction of mobile phase modifier. Furthermore, a reliable relationship was defined between the retention constants, RM0, and theoretically calculated bioactivity descriptors for lipophilicity and solubility. Principal component analysis (PCA) followed by multiple linear regression (MLR) and hierarchical cluster analysis (HCA) was performed to identify the most important factors, to quantify their influences, and to select descriptors that best describe the behavior of the compounds investigated. The best QSRR models were further validated by leave one out technique as well as by the calculation of statistical parameters for the established theoretical models. The RM0 values of the investigated s-triazine derivatives have been recommended for description of their lipophilicity and evaluation of pharmacokinetic properties.

Determination of As(III) and As(V) in oilseeds by chronopotentiometric stripping analysis: development of a method.

Chronopotentiometric stripping analysis (CSA) was used for selective determination of As(III) and As(V) in different oilseeds. After the optimization of experimental parameters an appropriate procedure for sample pretreatment was developed. A detection limit of 2 microg/dm3 for As(III) was obtained with an electrolysis time of 600 s. This method was used for arsenic determination in sunflower, pumpkin, and flax seed, as well as for soy flakes and almond.