Screening for low aquatic bioaccumulation (2): physico-chemical constraints

Physico-chemical properties related to the bioavailability of xenobiotics in aquatic environments have been tested for their ability to identify chemicals with low bioconcentration potential. Cut-offs in lipophilicity (log K OW   10), solubility and volatility (log Henry constant 5% ionisation at pH 7) have been adopted and combined into a decision tree based on 382 industrial chemicals. The five-parameter classification scheme was externally validated with 49 pesticides and successfully confirmed with 83 bioaccumulative compounds. The applicability domain of the model has been described in terms of chemical classes (excluding polybrominated compounds (>4 Br), organometallics, compounds with perfluorinated fragments, substances with an acyclic alkyl moiety (chain length > C7) and thiols) and ranges of physico-chemical properties. The present tool allows to securely de-prioritize more than 50% chemicals of l...