A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

Ionic Liquids (ILs) are considered as an alternative to traditional organic solvents due to their unique physical and chemical properties. On the one hand, they have promising solvating characteristics, on the other hand, they are considered as environmentally friendly “green” solvents. Recent studies of ILs toxicity however questioned the safety of ILs. In silico methods are an attractive, cost-effective, alternative means of experimental toxicity testing of aquatic organisms. Quantitative Structure–Activity Relationships (QSARs) for innovative safe-by-design of ILs were reviewed. Toxicity of ILs depends mainly on the cation and increases with the cation alkyl chain length and for the more branched cation chain groups. •Ionic liquids (ILs) are considered as an alternative to traditional organic solvents due to their unique physical and chemical properties. On the one hand, they have promising solvating characteristics, on the other hand, they are considered as environmentally friendly “green” solvents. Recent studies of ILs toxicity however questioned the safety of ILs.•Assessment of the toxicity of ILs based on laboratory testing is time-consuming and requires significant resources. Complementing this task by applying computational methods is an option for filling data gaps and allows predicting the toxicity of ILs that lack experimental data. Development and application of quantitative structure–activity relationships (QSARs) for innovative design of safe-by-design ILs became recently a research priority. In this review, we summarize the current knowledge on development of in silico models in predicting and classifying the hazards of ILs. In addition, we discuss biodegradability of ILs and assessment of mechanisms of toxicity of ILs based on the reported models.