Environmental Chemistry Letters

, Volume 6, Issue 3, pp 175–181

Modelling the property of compounds from structure: statistical methods for models validation

Original Paper

DOI: 10.1007/s10311-007-0119-9

Cite this article as:
Bolboacă, SD. & Jäntschi, L. Environ Chem Lett (2008) 6: 175. doi:10.1007/s10311-007-0119-9
  • 85 Downloads

Abstract

This study discusses some statistical methods used in quantitative structure–property relationships model’s validation and comparison. The paper also introduces a series of online tools for model’s validation. The implemented diagnostic tool that incorporated analytical approaches are exemplified on a series of models which estimate and predict the boiling points of a sample of 73 alkanes. The used parameters and methods are presented, and some reference values are provided.

Keywords

Structure–property relationships (SPR)Molecular descriptors family (MDF)Model validationOnline application

Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.“Iuliu Hatieganu” University of Medicine and PharmacyCluj-NapocaRomania
  2. 2.Technical University of Cluj-NapocaCluj-NapocaRomania