Using an interpolation-based method (IDVequ) to predict the combined toxicities of hormetic ionic liquids

• Published in: Chemosphere (Oxford) 2019-02, Vol.217, p.669-679
• Main Authors: Qu, Rui, Liu, Shu-Shen, Li, Tong, Liu, Hai-Ling
• Format: Article
• Language: English
• Subjects: Binary mixture; Hormesis; Interaction; Ionic Liquids - pharmacology; Ionic Liquids - toxicity; Models, Theoretical; Predictive Value of Tests; Risk Assessment - methods; Vibrio - drug effects
• ISSN: 0045-6535; 1879-1298
• DOI: 10.1016/j.chemosphere.2018.10.200

In the field of computational toxicology, predicting toxicological interaction or hormesis effect of a mixture from individuals is still a challenge. The two most frequently used model concentration addition (CA) and independent action (IA) also cannot solve these challenges perfectly. In this paper, we used IDVequ (an interpolation method based on the Delaunay triangulation and Voronoi tessellation as well as the training set of direct equipartition ray design (EquRay) mixtures) to predict the toxicities of binary mixtures composed of hormetic ionic liquids (ILs). One of the purposes is to verify the predictive ability of IDVequ. The other one is to improve the risk assessment of ILs mixtures especial hormetic ILs, because the toxicity reports of ILs mixtures are rarely reported in particular the toxicity of the hormetic ILs mixtures. Hence, we determined time-dependent toxicities of four ILs and their binary mixtures (designed by EquRay) to Vibrio qinghaiensis sp.-Q67 at first. Then, mixture toxicities were predicted and compared using the IDVequ and CA. The results show that, the accuracy of IDVequ is higher than the accuracy of CA. And, more important, to some mixtures out of the CA application, IDVequ also can predict the mixture effects accurately. It showed that IDVequ can be applied to predict the toxicity of any binary mixture regardless of the type of concentration-response curve of the components. These toxicity data provided useful information for researching the prediction of hormesis or toxicological interaction of the mixture and toxicities of ILs mixtures. •All binary mixture rays exhibiting hormesis at different times.•IDVequ can accurately predict the hormesis of mixtures.•IDVequ can predict the toxicities of various types of binary mixture.•IDVequ can make up for the shortcomings of CA.