[Estimation of Bio-accumulation by a group contribution method]

ABSTRACT

The majority of organic pollutants, after their dispersion in water then their ingestion, have a strong tendency to accumulate in greases. That is due to the hydrophobic character of these molecules. To have an idea on the capacity of a substance to accumulate in the alive beings according to their lipidic mass, the modeling of the pollutant behaviour was made by considering its partition coefficient between n-octanol [representing the lipidic mass] and water. Its knowledge represents a very significant information for the petrochemical and the pharmaceutical industries. To dissipate any doubt about confidence concerning the obtained results, it is considered useful to check the effectiveness of UNIFAC method on the monomethylbenzoic acid such as, for example, the 3-methylbenzo'ic acid whose n-octanol - water partition coefficient is already listed in the literature. The small deviations observed between the n-octanol-water partition coefficients listed in the literature and the one calculated according UNIFAC method encouraged us to apply it in order to predict the n-octanol-water partition coefficient of the dimethylbenzoic acid