Topological study on the toxicity of ionic liquids on Vibrio fischeri by the quantitative structure-activity relationship method

被引：46

作者：

Yan, Fangyou ^{[1
]}

Shang, Qiaoyan ^{[1
]}

Xia, Shuqian ^{[1
]}

Wang, Qiang ^{[2
]}

Ma, Peisheng ^{[1
]}

机构：

[1] Tianjin Univ, Sch Chem Engn & Technol, Key Lab Green Chem Technol, State Educ Minist, Tianjin 300072, Peoples R China

[2] Tianjin Univ Sci & Technol, Sch Mat Sci & Chem Engn, Tianjin 300457, Peoples R China

来源：

JOURNAL OF HAZARDOUS MATERIALS | 2015年 / 286卷

关键词：

Toxicity; Vibrio fischeri; Ionic liquids; QSAR; RAT-CELL-LINE; ACETYLCHOLINESTERASE ENZYME; REGRESSION-MODELS; SOLVENTS; INDEXES; FUTURE; DESIGN; EC50;

D O I：

10.1016/j.jhazmat.2015.01.016

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

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 LogEC(50) of ILs on V. fischeri with square of correlation coefficient (R-2) = 0.908 and the average absolute error (AAE)= 0.278. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：410 / 415

页数：6

共 16 条

[11] External Validation and Prediction Employing the Predictive Squared Correlation Coefficient - Test Set Activity Mean vs Training Set Activity Mean [J].