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

• Main Authors: Ghanem, O.B., Mutalib, M.I.A., Lévêque, J.-M., El-Harbawi, M.
• Format: Article
• Published: Elsevier Ltd 2017
• Online Access: http://scholars.utp.edu.my/id/eprint/19760/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-85006699372&doi=10.1016%2fj.chemosphere.2016.12.003&partnerID=40&md5=f32e8a98611fc97fd0476f9ea6b323d7

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. © 2016 Elsevier Ltd