Yang, Chihae published the artcileDo Similar Structures Have Similar No Observed Adverse Effect Level (NOAEL) Values? Exploring Chemoinformatics Approaches for Estimating NOAEL Bounds and Uncertainties, Related Products of alcohols-buliding-blocks, the main research area is adverse NOAEL chemoinformatic uncertainty.
Determination of the no observed adverse effect level (NOAEL) of a substance is an important step in safety and regulatory assessments. Application of conventional in silico strategies, for example, quant. structure-activity relationship (QSAR) models, to predict NOAEL values is inherently problematic. Whereas QSAR models for well-defined toxicity endpoints such as Ames mutagenicity or skin sensitization can be developed from mechanistic knowledge of mol. initiating events and adverse outcome pathways, QSAR is not appropriate for predicting a NOAEL value, a concentration at which “”no effect”” is observed This paper presents a chemoinformatics approach and explores how it can be further refined through the incorporation of toxicity endpoint-specific information to estimate confidence bounds for the NOAEL of a target substance, given exptl. determined NOAEL values for one or more suitable analogs. With a sufficiently large NOAEL database, we analyze how a difference in NOAEL values for pairs of structures depends on their pairwise similarity, where similarity takes both structural features and physicochem. properties into account. The width of the estimate NOAEL confidence interval is proportional to the uncertainty. Using the new threshold of toxicol. concern (TTC) database enriched with antimicrobials, examples are presented to illustrate how uncertainty decreases with increasing analog quality and also how NOAEL bounds estimation can be significantly improved by filtering the full database to include only substances that are in structure categories relevant to the target and analog.
Chemical Research in Toxicology published new progress about Chemoinformatics. 42822-86-6 belongs to class alcohols-buliding-blocks, name is 2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol, and the molecular formula is C10H20O2, Related Products of alcohols-buliding-blocks.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts