title: Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities.
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.
authors.affiliation: Chemical Engineering Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Tronoh, Perak, Malaysia.
authors.forename: M
authors.initials: M
authors.lastname: Ismail Hossain
authors.forename: Brahim Belhaouari
authors.initials: BB
authors.lastname: Samir
authors.forename: Mohanad
authors.initials: M
authors.lastname: El-Harbawi
authors.forename: Asiah Nusaibah
authors.initials: AN
authors.lastname: Masri
authors.forename: M I
authors.initials: MI
authors.lastname: Abdul Mutalib
authors.forename: Glenn
authors.initials: G
authors.lastname: Hefter
authors.forename: Chun-Yang
authors.initials: CY
authors.lastname: Yin
mesh_terms: D000818:Animals; D003621:Daphnia / Q000187:drug effects*; D054750:Ecotoxicology / Q000379:methods*; D052578:Ionic Liquids / Q000737:chemistry / Q000633:toxicity*; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: D052578:Ionic Liquids