Quantitative structure-activity relationships (QSARs) to estimate ionic liquids ecotoxicity EC50 (Vibrio fischeri)

Quantitative structure-activity relationships (QSARs) are models that can be used to estimate the physicochemical and toxicological properties of molecules from the molecular structure or properties of similar compounds whose activities have already been assessed. In this work, a novel QSAR based on multiple linear regression is applied in order to estimate the ecotoxicity of ionic liquids, expressed as EC50 (Vibrio fischeri), involving 9 kind of cations and 17 anions. The range of log EC50 values covered by the novel QSAR is from -0.23 to 5.00. From the results, the influence of cations, anions and substitutions on the ecotoxicity of ionic liquids is established.