Ghanem, O.B. and Mutalib, M.I.A. and Lévêque, J.-M. and El-Harbawi, M. (2017) Development of QSAR model to predict the ecotoxicity of Vibrio fischeri using COSMO-RS descriptors. Chemosphere, 170. pp. 242-250. ISSN 00456535
Full text not available from this repository.Abstract
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,�-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
Item Type: | Article |
---|---|
Additional Information: | cited By 41 |
Uncontrolled Keywords: | Aquatic organisms; Forecasting; Ionic liquids; Mean square error; Molecular graphics; Toxicity, Ecotoxicity; Molecular descriptors; QSAR; Sigma profile; Vibrio fischeri, Computational chemistry, anion; ionic liquid; cation; ionic liquid; water pollutant, bacterium; bioluminescence; complexity; ecotoxicology; ionic liquid; molecular analysis; solvent; toxicity test, Aliivibrio fischeri; Article; EC50; ecotoxicity; multiple linear regression analysis; nonhuman; nonlinear system; perceptron; prediction; quantitative structure activity relation; statistical model; Aliivibrio fischeri; artificial neural network; chemistry; drug effects; ecotoxicology; procedures; quantitative structure activity relation; theoretical model; toxicity; water pollutant, Bacteria (microorganisms); Vibrio fischeri, Aliivibrio fischeri; Anions; Cations; Ecotoxicology; Ionic Liquids; Linear Models; Models, Theoretical; Neural Networks (Computer); Nonlinear Dynamics; Quantitative Structure-Activity Relationship; Water Pollutants, Chemical |
Depositing User: | Mr Ahmad Suhairi UTP |
Date Deposited: | 09 Nov 2023 16:21 |
Last Modified: | 09 Nov 2023 16:21 |
URI: | https://khub.utp.edu.my/scholars/id/eprint/9405 |