ABSTRACT
For the ecotoxicological risk assessment of chemicals the information regarding their toxicity is required from different trophic levels, from primer producers to secondary consumers. As a consequence, having a battery of test systems would be representative for a wide range of chemicals. The methodology and molecular implications in choosing and applying a battery test are reviewed. In numerical analysis, the recent spectral method of approaching the multiple linear functional correlations for quantifying the structural-activities relationships (SARs) is considered to predict the overall toxicity of the tested species. The toxic activities are implemented through the usually parameter Log(1/EC50) and employed within a novel LOGISTICAL-SPECTRAL-SAR algorithm of generalized chemical-biological interactions providing a mechanistic heuristically over-view on the inter-species correlations. The present spectral method adds plus value in an ecotoxicological test battery for molecular toxic appraisal of new substances that have not been tested yet. Toxicity could be defined as a function of the ability of a chemical to reach the active site and its capacity to react covalently at the active site, for these toxic effects other than resulting from receptor-binding (e.g., endocrine disruption) [1]. The first phenomenon could be described by the hydrophobicity of a compound (the logarithm of the octanol-water partition coefficient, LogP) and the second one by a measure of electrophilicity (the energy of the lowest unoccupied molecular orbital, ELUMO) [2].
