Logo image
Back
Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities
Journal article   Open access   Peer reviewed

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

M. Ismail Hossain, B.B. Samir, M. El-Harbawi, A.N. Masri, M.I. Abdul Mutalib, G. Hefter and C-Y Yin
Chemosphere, Vol.85(6), pp.990-994
2011
DOI: https://doi.org/10.1016/j.chemosphere.2011.06.088
pdf
development_of_novel_mathematical_model.pdfDownloadView
Author’s Version Open Access
url
Link to Published Version *Subscription may be requiredView

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.

Details

Metrics

803 File views/ downloads
134 Record Views
62 Times Cited - Web of Science

InCites Highlights

These are selected metrics from InCites Benchmarking & Analytics tool, related to this output

Collaboration types
Domestic collaboration
International collaboration
Citation topics
2 Chemistry
2.89 Ionic, Molecular & Complex Liquids
2.89.508 Ionic Liquids
Web Of Science research areas
Environmental Sciences
ESI research areas
Environment/Ecology
Logo image