Target site model: Application of the polyparameter target lipid model to predict aquatic organism acute toxicity for various modes of action

A database of 2049 chemicals with 47 associated modes of action (MoA) was compiled from the literature. The database includes alkanes, polycyclic aromatic hydrocarbons, pesticides, inorganic, and polar compounds. Brief descriptions of some critical MoA classification groups are provided. The MoA from the 14 sources were assigned using a variety of reliable experimental and modeling techniques. Toxicity information, chemical parameters, and solubility limits were combined with the MoA label information to create the data set used for model development. The model database was used to generate linear free energy relationships for each specific MoA using multilinear regression analysis. The model uses chemical-specific Abraham solute parameters estimated from AbSolv to determine MoA-specific solvent parameters. With this procedure, critical target site concentrations are determined for each genus. Statistical analysis showed a wide range in values of the solvent parameters for the significant MoA. Environ Toxicol Chem 2019;38:222-239. (c) 2018 SETAC