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Int. J. Mol. Sci. 2009, 10(10), 4474-4497; doi:10.3390/ijms10104474

Köln-Timişoara Molecular Activity Combined Models toward Interspecies Toxicity Assessment

1
Siegstr. 4, Köln, D-50859, Germany
2
Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street 16, Timişoara, RO-300115, Romania
*
Author to whom correspondence should be addressed.
Received: 4 August 2009 / Revised: 11 October 2009 / Accepted: 19 October 2009 / Published: 22 October 2009
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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: Hydractinia echinata; ElementSpecificInfluenceParameter-ESIP; Spectral-SAR; algebraic correlation; least action principle; Hansch parameters Hydractinia echinata; ElementSpecificInfluenceParameter-ESIP; Spectral-SAR; algebraic correlation; least action principle; Hansch parameters
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MDPI and ACS Style

Chicu, S.A.; Putz, M.V. Köln-Timişoara Molecular Activity Combined Models toward Interspecies Toxicity Assessment. Int. J. Mol. Sci. 2009, 10, 4474-4497.

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