Ebbrell, David J. published the artcileValidation of a Fragment-Based Profiler for Thiol Reactivity for the Prediction of Toxicity: Skin Sensitization and Tetrahymena pyriformis, Name: 5-Methyl-2-phenylhex-2-enal, the main research area is skin sensitization aquatic toxicity human health.
This study outlines the use of a recently developed fragment-based thiol reactivity profiler for Michael acceptors to predict toxicity towards Tetrahymena pyriformis and skin sensitization potency as determined in the Local Lymph Node Assay (LLNA). The results showed that the calculated reactivity parameter from the profiler, -log RC50(calc), was capable of predicting toxicity for both endpoints with excellent statistics. However, the study highlighted the importance of a well-defined applicability domain for each endpoint. In terms of Tetrahymena pyriformis this domain was defined in terms of how fast or slowly a given Michael acceptor reacts with thiol leading to two sep. quant. structure-activity models. The first, for fast reacting chems. required only 1Log RC50(calc) as a descriptor, while the second required the addition of a descriptor for hydrophobicity. Modeling of the LLNA required only a single descriptor, -log RC50(calc), enabling potency to be predicted. The applicability domain excluded chems. capable of undergoing polymerization and those that were predicted to be volatile. The modeling results for both endpoints, using the 1log RC50(calc) value from the profiler, were in keeping with previously published studies that have utilized exptl. determined measurements of reactivity. This results demonstrate the output from the fragment-based thiol reactivity profiler can be used to develop quant. structure-activity relationship models where reactivity towards thiol is a driver of toxicity.
Chemical Research in Toxicology published new progress about Aquatic toxicity. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Name: 5-Methyl-2-phenylhex-2-enal.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem