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- Title
Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage.
- Authors
Toropova, Alla P.; Toropov, Andrey A.; Benfenati, Emilio; Castiglioni, Sara; Bagnati, Renzo; Passoni, Alice; Zuccato, Ettore; Fanelli, Roberto
- Abstract
• Removal rates of pharmaceuticals are examined as an endpoint. • Predictive models for this endpoint are built up. • Molecular structure and physicochemical conditions are used to build up these models. • The statistical quality of these models is good. • These models are built up in accordance to OECD principles. Removal rates for pharmaceuticals and dyes have been modelled using so-called quasi-SMILES, which are representations of the above processes. Quasi-SMILES is an extend of the simplified molecular input-line entry system (SMILES) where, in addition to information on the molecular structure, the codes of physicochemical conditions are included. In addition, these codes can be a representation for various eclectic circumstances, such as presence or absence of light, impact of x-Rays beems, as well seasons (e.g. summer—winter). Analysis of quasi-SMILES of pharmaceuticals by Monte Carlo technique, applied via the CORAL software, shows it is possible to build predictive models using a one-variable correlation between optimal (flexible) descriptors and the removal rates. Removal rates used to build the model were obtained from recent publications including seasonal differences. The statistical characteristics of the best models for removal rates of pharmaceuticals and dyes are quite good for external validation set.
- Subjects
ORGANISATION for Economic Co-operation &; Development; SEWAGE; DYE-sensitized solar cells; CORAL bleaching; MOLECULAR structure; DRUGS; MONTE Carlo method
- Publication
Process Safety & Environmental Protection: Transactions of the Institution of Chemical Engineers Part B, 2018, Vol 118, p227
- ISSN
0957-5820
- Publication type
Article
- DOI
10.1016/j.psep.2018.07.003