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

M Ismail Hossain; Brahim Belhaouari Samir; Mohanad El-Harbawi; Asiah Nusaibah Masri; M I Abdul Mutalib; Glenn Hefter; Chun-Yang Yin

doi:10.1016/j.chemosphere.2011.06.088

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

Chemosphere. 2011 Oct;85(6):990-4. doi: 10.1016/j.chemosphere.2011.06.088. Epub 2011 Jul 26.

Authors

M Ismail Hossain¹, Brahim Belhaouari Samir, Mohanad El-Harbawi, Asiah Nusaibah Masri, M I Abdul Mutalib, Glenn Hefter, Chun-Yang Yin

Affiliation

¹ Chemical Engineering Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Tronoh, Perak, Malaysia.

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Animals
Daphnia / drug effects*
Ecotoxicology / methods*
Ionic Liquids / chemistry
Ionic Liquids / toxicity*
Models, Theoretical*
Quantitative Structure-Activity Relationship
Software

Substances

Ionic Liquids