Chemistry-Linked-to-Toxicity Structural Alerts and Mechanistic Domains

4 Chemistry-Linked-to-Toxicity Structural Alerts and Mechanistic Domains 

Structural alerts or chemical motifs known to be associated with toxicity through either the parent compound or reactive metabolites have also been used to predict potential toxicity from chemical structures. These expert algorithms appear in commercial software programs and in onhne open access sites. For instance, there are seven chemical domains that are used to define and predict the covalent interaction between a chemical and a macromolecule (biological target) that leads to an initiating event at the beginning of an AOP [34]. These include Michael addition, acylation, Schiff base formation, aromatic nucleophilic substitution, unimolecular 

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