Affiliations 

  • 1 Chemical Engineering Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Tronoh, Perak, Malaysia
Chemosphere, 2011 Oct;85(6):990-4.
PMID: 21794892 DOI: 10.1016/j.chemosphere.2011.06.088

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.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.