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Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities

Ismail Hossain, M., Samir, B.B., El-Harbawi, M., Masri, A.N., Abdul Mutalib, M.I., Hefter, G. and Yin, C-Y (2011) Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities. Chemosphere, 85 (6). pp. 990-994.

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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.

Publication Type: Journal Article
Murdoch Affiliation: School of Chemical and Mathematical Science
Publisher: Elsevier
Copyright: © 2011 Elsevier Ltd
URI: http://researchrepository.murdoch.edu.au/id/eprint/5261
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