Toxic hazard estimation (ToxTree©)

ToxTree is an in silico non-testing method for assessing the risks and hazards associated with a compound. Applying physicochemical and structural rules to information on the properties and structure of the compound, it uses a decision tree approach to assign a Cramer class (I, II or III, from potentially least to most toxic). Each class has a threshold of toxicological concern (TTC), a human exposure in micrograms/day. Comparing the compound's TTC with actual/predicted exposure levels indicates whether its risk level is acceptable. ToxTree also predicts potential for skin irritation and eye irritation, mutagenicity/carcinogenicity, biodegradation, skin sensitization and other characteristics such as protein or DNA binding alerts.