The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

Alla P. Toropova, Andrey A. Toropov

Research output: Contribution to journalArticlepeer-review

Abstract

New criterion of the predictive potential of quantitative structure–property/activity relationships (QSPRs/QSARs) is suggested. This criterion is calculated with utilization of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The utilization of this criterion improves the predictive potential of QSAR models of dermal permeability coefficient, logKp (cm/h).

Original languageEnglish
Pages (from-to)466-472
Number of pages7
JournalScience of the Total Environment
Volume586
DOIs
Publication statusPublished - May 15 2017

Keywords

  • CORAL software
  • Human skin permeability
  • Index of ideality of correlation
  • Monte Carlo method
  • Predictive potential
  • QSAR

ASJC Scopus subject areas

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

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