Simulating autoxidation kinetics for safety assessment of industrial chemicals

Database consisting of experimentally observed (documented) AU pathways for 60 chemicals was used as training set. Structurally diverse chemicals were included in the training set such as terpenes, simple aliphatic and polyethyleneglycol ethers, aldehydes, aminophenols, etc., among which: • 57 chemicals with observed AU pathways and quantitative data for the parents and AU products • 3 chemicals with observed AU maps only Experimental conditions, under which the published experiments were performed were as follows: air or oxygen exposure, room temperature, atmospheric pressure, AU in bulk or in the presence of different solvents, nearly neutral (pH 7 - 7,5) or slightly alkaline (pH 8 - 9) medium, duration of AU from a few hours to several months. MATERIALS AND METHODS