CORAL: Model for octanol/water partition coefficient

Andrey A. Toropov, Alla P. Toropova, Claudia Ileana Cappelli, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

A new model for a large dataset on octanol/water partition coefficient (logP, n=10005) has been built with the CORAL software (http://www.insilico.eu/coral). The simplified molecular input-line entry system (SMILES) is used to represent the molecular structure. Building up the model includes three phases: (i) distribution of available data into the sub-training set (n=2634), calibration set (n=2528), test set (n=2410), and validation set (n=2433). No data on compounds distributed into the validation set is involved in building up model: these compounds are used solely to check up predictive potential of the built model. The statistical characteristics of the model for external validation set are the following: r2=0.89, s=0.59. The mechanistic interpretation of the model is discussed.

Original languageEnglish
Pages (from-to)44-49
Number of pages6
JournalFluid Phase Equilibria
Volume397
DOIs
Publication statusPublished - Jul 5 2015

Keywords

  • CORAL software
  • Monte Carlo method
  • Octanol/water partition coefficient
  • QSPR

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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