Contaminants, mutagenicity and toxicity in the surface waters of Kyiv, Ukraine.

Kyiv is Ukraine's capital and largest city. Home to 3 million people, this area has a rich history of agriculture and industry. The Dnieper River is Ukraine's largest river and it passes through the center of Kyiv. Little information on emerging and legacy compounds or their toxicity in the Dnieper River exists. For this investigation, water was sampled for PAHs, PCBs, metals and emerging contaminants including pharmaceuticals and personal care products. The effects of surface waters in the Dnieper were evaluated using the Ames, chronic and acute daphnia, and a ciliate (Colpoda stennii) assays. Concentrations of legacy and emerging contaminants were found in seven stations near the municipal water treatment plant (MWTP) and receiving waters. The MWTP appeared to remove some of the emerging contaminants, however the legacy compounds (PCBs and PAHs) were not affected by the MWTP and appeared to be more wide-spread indicating a number of sources to the Dnieper River. Acute and chronic toxicity were associated with the influent and effluent of the MWTP, however mutagenicity was noted in surface waters throughout the Dnieper River including upstream of the MWTP. This study provides the first snapshot of possible human health and ecological risks associated with surface waters of the Dnieper. More research on seasonal changes and sources of toxicity, mutagenicity and contaminants would aid in completing a more comprehensive risk assessment of surface waters of the Dnieper River.

The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure).

A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry). The investigation of influence of molecular structure of macrocyclic pyridinophanes, their analogues and certain other compounds on anticancer and antiviral (anti-influenza, antiherpes and antiadenovirus) activity has been carried out by means of the 4D-QSAR. Statistic characteristics for QSAR of PLS (partial least squares) models are satisfactory (R = 0.92-0.97; CVR = 0.63-0.83). Molecular fragments increasing and decreasing biological activity were defined. This information may be useful for design, and direct synthesis of novel anticancer and antiviral agents.