ABSTRACT

The spectral structure-activity relationship (SPECTRAL-SAR) method, which replaces the old-fashioned multi-regression one, is an exclusive algebraic way of quantitative structure-activity relationship model; it provides endpoints hierarchy scheme that opens the perspective to further design ecotoxicological test batteries from the molecular to cellular, organism level, and finally multi-species test batteries. However, when about ionic liquid (IL) modeling, two additive models of anionic-cationic interaction containing IL activity, that is the so called |0+> and |1+> models, are to be respectively tested for better assessment of mechanistic models toward chemical-biological interaction. The present studies, reviewed both this methods on an application upon the acethylcolinesterase by employing its reported ecotoxicological activities among some ILs with different cations (imidazolium, phosphonium, pyridinium) and with different anions (e.g., BF4, PF6, Cl, Br).