Aquatic Toxicity

There is an increasing interest in the use of quantitative structure–activity relationship (QSAR) approaches as a progressive tool in modelling and prediction of many physicochemical properties in host–guest interactions of macrocyclic complexes. A review is presented on the QSAR modelling of macrocyclic compounds formation constants, which focus on two most interesting macrocycles, e.g. crown ethers and cyclodextrins (CDs), with different guest molecules. The review starts with a short overview on experimental methods of stability constant measurement, followed by a short explanation of the QSAR methodologies. In the next section, we focus on and discuss QSAR techniques that used to predict the stability (binding) constants or free energy complexation of some most interesting macrocyclic compounds, e.g. CDs and crown ethers, with different guest molecules including anionic, cationic and neutral molecules.

Pharmaceuticals have been reported to be ubiquitously present in surface waters prompting concerns of effects of these bioactive substances. Meanwhile, there is a general scarcity of publicly available ecotoxicological data concerning pharmaceuticals. The aim of this paper was to ...

Quantitative structure-activity relationship (QSAR) models are expected to play a crucial role in reducing the number of animals to be used for toxicity testing resulting from the adoption of the new European Union chemical control system called Registration, Evaluation, and Authorization of Chemicals (REACH). The objective of the present study was to generate in vitro acute toxicity data that could be used to develop a QSAR model to describe acute in vivo toxicity of chlorinated alkanes. Cytotoxicity of a series of chlorinated alkanes to Chinese hamster ovary (CHO) cells was observed at concentrations similar to those that have been shown previously to be toxic to fish. Strong correlations exist between the acute in vitro toxicity of the chlorinated alkanes and (i) hydrophobicity [modeled by the calculated log K ow (octanol-water partition coefficient); r (2) = 0.883 and r int (2) = 0.854] and (ii) in vivo acute toxicity to fish ( r (2) = 0.758). A QSAR model has been developed to predict in vivo acute toxicity to fish, based on the in vitro data and even on in silico log K ow data only. The developed QSAR model is applicable to chlorinated alkanes with up to 10 carbon atoms, up to eight chlorine atoms, and log K ow values lying within the range from 1.71 to 5.70. Out of the 100204 compounds on the European Inventory of Existing Chemicals (EINECS), our QSAR model covers 77 (0.1%) of them. Our findings demonstrate that in vitro experiments and even in silico calculations can replace animal experiments in the prediction of the acute toxicity of chlorinated alkanes.

Knowledge concerning the ecotoxic effects of nanomaterials, chemical structures with novel properties owing to their small sizes (1 to 100 nm), is wanting and deserves to be documented more fully. In this study we conducted testing with the MARA (microbial array for risk assessment) assay-an 11 microbial species 96-well microplate toxicity test measuring growth inhibition-to determine the toxic potential of four metallic nanopowders (MNPs): copper zinc iron oxide, samarium (III) oxide, erbium (III) oxide, and holmium (III) oxide. MTC (microbial toxicity concentration) endpoint values showed a range of toxicity responses generated by individual strains that was MNP-specific. Cluster analysis undertaken with the (n = 11) MTC values of the four MNPs, reflecting a toxic fingerprint proper to each nanochemical, indicated that their modes of action may be different. Experiments were also conducted with an artificial sediment, composed of varying concentrations of silica sand and kaolin (f...