title: Topological study on the toxicity of ionic liquids on Vibrio fischeri by the quantitative structure-activity relationship method.
abstract: As environmentally friendly solvents, ionic liquids (ILs) are unlikely to act as air contaminants or inhalation toxins resulting from their negligible vapor pressure and excellent thermal stability. However, they can be potential water contaminants because of their considerable solubility in water; therefore, a proper toxicological assessment of ILs is essential. The environmental fate of ILs is studied by quantitative structure-activity relationship (QSAR) method. A multiple linear regression (MLR) model is obtained by topological method using toxicity data of 157 ILs on Vibrio fischeri, which are composed of 74 cations and 22 anions. The topological index developed in our research group is used for predicting the V. fischeri toxicity for the first time. The MLR model is precise for estimating LogEC50 of ILs on V. fischeri with square of correlation coefficient (R(2)) = 0.908 and the average absolute error (AAE) = 0.278.
authors.affiliation: Key Laboratory for Green Chemical Technology of the State Education Ministry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.
authors.forename: Fangyou
authors.initials: F
authors.lastname: Yan
authors.affiliation: Key Laboratory for Green Chemical Technology of the State Education Ministry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.
authors.forename: Qiaoyan
authors.initials: Q
authors.lastname: Shang
authors.affiliation: Key Laboratory for Green Chemical Technology of the State Education Ministry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China. Electronic address: shuqianxia@tju.edu.cn.
authors.forename: Shuqian
authors.initials: S
authors.lastname: Xia
authors.affiliation: School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, 13 St. TEDA, Tianjin 300457, China. Electronic address: wang_q@tust.edu.cn.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Key Laboratory for Green Chemical Technology of the State Education Ministry, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.
authors.forename: Peisheng
authors.initials: P
authors.lastname: Ma
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects*; D052578:Ionic Liquids / Q000737:chemistry / Q000633:toxicity*; D016014:Linear Models; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000633:toxicity*
chemical_list: D052578:Ionic Liquids; D014874:Water Pollutants, Chemical
keywords: Ionic liquids; QSAR; Toxicity; Vibrio fischeri