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QSAR MODELS FOR PREDICTION OF BIODEGRADABILITY OF PHARMACEUTICALS IN WATER

Increment of pharmaceutical usage has resulted in accumulation of active substances and their metabolised byproducts in the aquatic environment. The accumulation of such substances carries out a whole range of negative consequences for the entire ecosystem. The European REACH Directive advocates the development of the QSAR/QSPR models which can lead to reduction in the number of experiments thereby saving valuable time and money so as minimizing testings on animals. The aim of this paper is to develop a model for predicting the biodegradability of pharmaceuticals in water. For that purpose, biodegradability for 18 pharmaceuticals has been determined experimentally. Biodegradability is defined as a BOD5/COD ratio. Obtained pharmaceutical biodegradability values were correlated with their structural properties using the QSAR methodology. According to the statistical analysis, threevariable model was taken as the most appropriate for prediction of biodegradibility. The acquired models were internally and externally validated and the given values of the statistical parameters for the prediction of biodegradation are: R2 = 0, 9320, Q2 = 0, 7989 for the training set, and R2 = 0, 6490 in the validation set.

QSAR modelling ; Biodegradation ; Pharmaceuticals ; Chemicals of emerging concern

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