Theoretical prediction of the native fluorescence of pharmaceuticals.

At present, to search fluorescent compounds or to increase the native fluorescence is an active research line specially and not only with analytical purposes. On some analytical areas and from the early times of applications of fluorescence (mid-fifties) the fluorimeter was defined as the suitable detector for determination of pharmaceuticals and subsequently, this detection mode has been widely applied. Therefore, it is mandatory to develop new strategies to discover or to enhance in a simple way the native fluorescence of organic compounds to increase the number of analytes to be determined by direct fluorescence. In the present paper are studied further applications of a new tool suitable to increase the research in analytical field. Calculations on molecular connectivity and discriminant analysis are applied to a certain number of pharmaceuticals (and some pesticides) on which fluorescence behaviour was observed in an experimental screening or obtained from scientific literature. The screening tests were based on the on-line fluorimetric measurement by using a continuous-flow assembly. The screening comprised pre-selected compounds with different molecular structures. The theoretical predictions agree with the empirical results from the screening test.