C-Functionalised derivatives of the macrocyclic thioether ligand 1,4,7-trithiacyclononane (9S3), synthesised from 3-thiapentane-I ,5-dithiol and a variety of substituted vicinal dibromides, retain the unusual coordination chemistry characteristic of the unsu bstituted 9S3 ligand.
Structure–activity relationships for aquatic toxicity were studied using neural networks and linear regression analysis. The structural features contributing to toxicity were identified in molecules exhibiting a level of toxicity greater than that of non-reactive organic molecules. A neural network was trained for the toxicity of non-polar narcotics, polar narcotics, or reactive toxicants. Quantitative structure–activity relationships (QSARs) were developed, relating a molecular aquatic toxicity to its log P and to a set of 16 structural descriptors based upon the presence of selected structural features. The inclusion of these structural descriptors into a QSAR was found to enhance the correlation of the equation, and thus to improve its ability for predicting aquatic toxicity.
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