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Acute toxicities of pharmaceuticals toward green algae. mode of action, biopharmaceutical drug disposition classification system and quantile regression models

Villain, Jonathan, Minguez, Laetitia, Halm-Lemeille, Marie-Pierre, Durrieu, Gilles, Bureau, Ronan
Ecotoxicology and environmental safety 2016 v.124 pp. 337-343
Chlorophyta, absorption, acute toxicity, algae, antidepressants, biopharmaceuticals, clarithromycin, excretion, mechanism of action, metabolism, models, quantitative structure-activity relationships, regression analysis, solubility, surface water
The acute toxicities of 36 pharmaceuticals towards green algae were estimated from a set of quantile regression models representing the first global quantitative structure–activity relationships. The selection of these pharmaceuticals was based on their predicted environmental concentrations. An agreement between the estimated values and the observed acute toxicity values was found for several families of pharmaceuticals, in particular, for antidepressants. A recent classification (BDDCS) of drugs based on ADME properties (Absorption, Distribution, Metabolism and Excretion) was clearly correlated with the acute ecotoxicities towards algae. Over-estimation of toxicity from our QSAR models was observed for classes 2, 3 and 4 whereas our model results were in agreement for the class 1 pharmaceuticals. Clarithromycin, a class 3 antibiotic characterized by weak metabolism and high solubility, was the most toxic to algae (molecular stability and presence in surface water).