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Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities |
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| Authors: | Ismail Hossain M Samir Brahim Belhaouari El-Harbawi Mohanad Masri Asiah Nusaibah Abdul Mutalib M I Hefter Glenn Yin Chun-Yang |
| Affiliation: | a Chemical Engineering Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Tronoh, Perak, Malaysia b Fundamental & Applied Sciences Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Tronoh, Perak, Malaysia c School of Chemical and Mathematical Sciences, Murdoch University, Murdoch, 6150 WA, Australia |
| Abstract: | A new mathematical model has been developed that expresses the toxicities (EC50 values) of a wide variety of ionic liquids (ILs) towards the freshwater flea Daphnia magna by means of a quantitative structure-activity relationship (QSAR). The data were analyzed using summed contributions from the cations, their alkyl substituents and anions. The model employed multiple linear regression analysis with polynomial model using the MATLAB software. The model predicted IL toxicities with R2 = 0.974 and standard error of estimate of 0.028. This model affords a practical, cost-effective and convenient alternative to experimental ecotoxicological assessment of many ILs. |
| Keywords: | Group contribution method QSAR MATLAB Ecotoxicity Ionic liquids Daphnia magna |
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