Regresar

Partial Order Ranking for the aqueous toxicity of aromatic mixtures

Abstract:

We apply a pbkp_redictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to pbkp_redict the joint toxicological effect. © 2007 Springer Science+Business Media, LLC.