Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

Development of an Enhanced Mechanistically Driven Mode of Action Classification Scheme for Adverse Effects on Environmental Species

“…Importantly, these studies highlight that the rate of reactivity and toxicity are linearly related. Such studies have been carried out on various Michael acceptors such as α,β-unsaturated aldehydes, esters, amides, nitro, sulfonates, sulfonyl, sulfinyl, and quinones. ,,− Similar studies have been carried out on compounds that react through an S N 2 mechanism such as sulfates, sulfonates, and epoxides. ,, Proreactive compounds are compounds that themselves are not reactive but become reactive through either abiotic oxidation or biotic metabolism. Similarly, compounds that can be transformed into quinone type compounds through oxidation can then react through the Michael addition reaction …”

“…57,58,60−62 Similar studies have been carried out on compounds that react through an S N 2 mechanism such as sulfates, sulfonates, and epoxides. 59,63,64 Proreactive compounds are compounds that themselves are not reactive but become reactive through either abiotic oxidation or biotic metabolism. Similarly, compounds that can be transformed into quinone type compounds through oxidation can then react through the Michael addition reaction.…”