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2017 ; 7
(ä): 43473
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Using Delaunay triangulation and Voronoi tessellation to predict the toxicities
of binary mixtures containing hormetic compound
#MMPMID28287626
Qu R
; Liu SS
; Zheng QF
; Li T
Sci Rep
2017[Mar]; 7
(ä): 43473
PMID28287626
show ga
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 IDV(equ). 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 IDV(equ)
successfully predicted the toxicities of various types of binary mixtures.