Abstract
Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures. However, CA cannot predict the toxicity of mixture at some effect zones if not all components have definite effective concentrations at the given effect, such as some compounds induce hormesis. In this paper, we developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, simply IDVequ. At first, the EquRay was employed to design the basic concentration compositions of five binary mixture rays. The toxic effects of single components and mixture rays at different times and various concentrations were determined by the time-dependent microplate toxicity analysis. Secondly, the concentration-toxicity data of the pure components and various mixture rays were acted as a training set. The DT triangles and VT polygons were constructed by various vertices of concentrations in the training set. The toxicities of unknown mixtures were predicted by the linear interpolation and natural neighbor interpolation of vertices. The IDVequ successfully predicted the toxicities of various types of binary mixtures.
Highlights
Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures
We developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, IDVequ
We developed a new method for the toxicity prediction of various types of binary mixtures (Fig. 1), an interpolation method based on the DT and VT as well as the training set of direct equipartition ray design (EquRay) mixtures, IDVequ
Summary
Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures. CA cannot predict the toxicity of mixture at some effect zones if not all components have definite effective concentrations at the given effect, such as some compounds induce hormesis. We developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, IDVequ. The concentration-toxicity data of the pure components and various mixture rays were acted as a training set. The toxicities of unknown mixtures were predicted by the linear interpolation and natural neighbor interpolation of vertices. People often use concentration addition (CA) and independent action (IA) to predict the toxicity of the mixture[10,11,12]. The calculation for the IA model can be performed according to equation (2):
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have