Validation of quantitative structure-activity relationship models to predict water-solubility of organic compounds

Claudia Ileana Cappelli, Serena Manganelli, Anna Lombardo, Andrea Gissi, Emilio Benfenati

Research output: Contribution to journalArticlepeer-review

Abstract

Water-solubility is an important physicochemical property in pharmaceutical and environmental studies. We assessed the performance of five predictive computer models: ACD/PhysChem History, ADMET Predictor, T.E.S.T., EPI Suite-WSKOWWIN and EPI Suite-WATERNT; two of them are commercial, the others are free. We used more than 4000 compounds with experimental values to evaluate the models, considering the chemicals inside and outside the applicability domain of the models, those used to build up the model (training set) and those not present in it (prediction set). We also evaluated their ability to predict continuous solubility values, and solubility classes. Overall, considering the whole data set, some models gave a good statistical performance, with R2 up to 0.88.

Original languageEnglish
Pages (from-to)781-789
Number of pages9
JournalScience of the Total Environment
Volume463-464
DOIs
Publication statusPublished - Oct 1 2013

Keywords

  • Comparison study
  • Quantitative structure-activity relationships
  • REACH
  • Water-solubility

ASJC Scopus subject areas

  • Environmental Chemistry
  • Pollution
  • Waste Management and Disposal
  • Environmental Engineering

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