Köln-Timişoara Molecular Activity Combined Models toward Interspecies Toxicity Assessment

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.

Spectral-Structure Activity Relationship (Spectral-SAR) Assessment of Ionic Liquids’ in Silico Ecotoxicity

“…Structural predictor variables In fact, there are a few quantum characteristics that we are using within the present approach [29]:…”

“…For the electronic and steric contributions, many structural parameters may be considered [97,98]; among them, the polarizability (POL) measures the inductive electronic effect that reflects the long range or van der Waals bonding, whereas for the steric component, the total energy (E TOT ) is assumed to be the representative index because it is calculated at the optimum molecular geometry at which the stereo-specificity is included. These parameters have been demonstrated to be quite reliable in modeling the ecotoxicological interactions [26,29,30], and they will also be used in the present IL applications. To this aim, when information about the eco-biological influence of ionic liquids (IL) is desired, the particular anionic-cationic structure has to be properly considered because almost all structural information about ionic liquids is based on the superposition of the separate anionic and cationic contributions.…”

“…The next step in the ecotoxicological evaluation of the synthetized mesoporous silica is to use the logistic enzyme kinetic and Spectral-SAR methods [26][27][28][29][30] with acetylcholine esterase as a working enzyme. Acetylcholine is a notably good marker for monitoring the evolution in ionic liquids, due to the similar chemical structures of many ionic liquids cations and acetylcholine and especially because this enzyme does not follow the standard Michaelis-Menten kinetics mechanism.…”

Multivariate evaluation of the correlation between retention data and molecular descriptors of antiepileptic hydantoin analogs

“…In this approach, only the initial and final state, molecular structure, and biological activity, respectively, are of interest, but specific details on the usually complex mechanism/path of action involved are not offered. Besides statistical methods, nonstatistical spectral-SAR models have recently been developed [13][14][15][16]. The QSAR technique has been based on statistically determined linear or nonlinear models relating the chemical behavior of compounds to descriptors to find useful parallelisms.…”

“…The QSAR technique has been based on statistically determined linear or nonlinear models relating the chemical behavior of compounds to descriptors to find useful parallelisms. Besides statistical methods, nonstatistical spectral-SAR models have recently been developed [13][14][15][16].…”