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. 2009 Nov 20;10(10):4474-4497.
doi: 10.3390/ijms10104474.

Köln-Timişoara Molecular activity combined models toward interspecies toxicity assessment

Sergiu A Chicu  1 , Mihai V Putz  2
Affiliations

Köln-Timişoara Molecular activity combined models toward interspecies toxicity assessment

Sergiu A Chicu et al. Int J Mol Sci. .

Abstract

Aiming to provide a unified picture of computed activity - quantitative structure activity relationships, the so called Köln (ESIP-ElementSpecificInfluenceParameter) model for activity and Timisoara (Spectral-SAR) formulation of QSAR were pooled in order to assess the toxicity modeling and inter-toxicity correlation maps for aquatic organisms against paradigmatic organic compounds. The Köln ESIP model for estimation of a compound toxicity is based on the experimental measurement expressing the direct action of chemicals on the organism Hydractinia echinata so that the structural influence parameters are reflected by the metamorphosis degree itself. As such, the calculation of the structural parameters is absolutely necessary for correct evaluation and interpretation of the evolution of M(easured) and the C(computed) values. On the other hand, the Timişoara Spectral-SAR analysis offers correlation models and paths for H.e. species as well as for four other different organisms with which the toxicity may be inter-changed by means of the same mechanism of action induced by certain common chemicals.

Keywords: ElementSpecificInfluenceParameter-ESIP; Hansch parameters; Hydractinia echinata; Spectral-SAR; algebraic correlation; least action principle.

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Figures

Figure 1.
Figure 1.
The Hydractinia echinata (H.e.), Tetrahymena pyriformis (T.p.), Pimephales promelas (P.p.), Vibrio fisheri (V.f.), and Daphnia magna (D.m.) interspecies Spectral-SAR map modeling the molecular mechanisms for Mlog-algebraic toxicity paths of Tables 5 and 6 connecting the algebraic correlations of Table 3 across the ordered models of Table 7; the difference between species is made by the assignments of distinct icons, while alpha, beta and gamma paths are differentiated by thickness decreasing of lines joining the same icons; the D.m. pseudo-path (interrupted line on map) is considered from the highest correlation model towards the lowest one in Table 3.
Figure 2.
Figure 2.
The same type of representation as of Figure 1, here at the Clog-algebraic level.
Figure 3.
Figure 3.
The same type of representation as of Figure 1, here at the Mlog-statistic level.
Figure 4.
Figure 4.
The same type of representation as of Figure 1, here at the Clog-statistic level.
See this image and copyright information in PMC

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