Development of QSAR model to predict the ecotoxicity of Vibrio fischeri using COSMO-RS descriptors

- The Log EC50 of 110 ILs towards Vibrio fischeri were obtained from literatures.
- Linear and non-linear QSAR models were developed to predict the ILs ecotoxicity.
- σ-profile descriptors were used for molecules representation.
- The selected descriptors demonstrated dominant behaviour of cations on the toxicity of ILs.
- Highly accurate models can be used for estimation of the ILs toxicity.

Ionic liquids (ILs) are class of solvent whose properties can be modified and tuned to meet industrial requirements. However, a high number of potentially available cations and anions leads to an even increasing members of newly-synthesized ionic liquids, adding to the complexity of understanding on their impact on aquatic organisms. Quantitative structure activity∖property relationship (QSAR∖QSPR) technique has been proven to be a useful method for toxicity prediction. In this work,σ-profile descriptors were used to build linear and non-linear QSAR models to predict the ecotoxicities of a wide variety of ILs towards bioluminescent bacterium Vibrio fischeri. Linear model was constructed using five descriptors resulting in high accuracy prediction of 0.906. The model performance and stability were ascertained using k-fold cross validation method. The selected descriptors set from the linear model was then used in multilayer perceptron (MLP) technique to develop the non-linear model, the accuracy of the model was further enhanced achieving high correlation coefficient with the lowest value being 0.961 with the highest mean square error of 0.157.

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