Bio Chem Press  Internet Electronic Journal of Molecular Design is a refereed journal for scientific papers regarding all applications of molecular design
Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
 BioChemPress.com  To bookmark this site press Ctrl D
 
   Home
   News & Announcements
  Journal Info
   Current Issue
   Journal Index
   Preprint Index
   Editor
   Advisory Board
  Conference Info
   IECMD 2004
   Day 1
   Day 2
   Day 3
   Day 4
   Day 5
   Day 6
   Day 7
   Day 8
   Day 9
   Day 10
   IECMD 2003
  BioChem Links
   CoEPrA
   Support Vector Machines
  Author Info
   Instructions for Authors
   Send the Manuscript
   Special Issue
  Contact
   Editorial Office
   Subscription
   Advertising
   Copyright
  User Info
   Terms of Use
   License

Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. May 2006, Volume 5, Number 5, 237-246

QSPR Study for the Hydrophobicity of 4-Aryloxy-7-nitrobenzofurazan and 2-Aryloxy-(α-acetyl)-phenoxathiin Derivatives
Adrian Beteringhe, Ana Cristina Radutiu, Marioara Bem, Titus Constantinescu, and Alexandru T. Balaban
Internet Electron. J. Mol. Des. 2006, 5, 237-246

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Abstract:
The experimental values of the molecular hydrophobicity (RM0) determined for seven phenols and for their newly obtained derivatives, 2-aryloxy-(α-acetyl)-phenoxathiin and 4-aryloxy-7-nitrobenzofurazan compounds, were correlated with the molecular descriptors implementated in the CODESSA program. A quantitative structure-property relationship (QSPR) was established between the experimental RM0 values and the hydrophobicity values (logP) calculated by the Hansch method. The QSAR equations with three descriptors obtained by these two methods have good predictive power: with CODESSA descriptors: N = 20 compounds, R = 0.938, S = 0.333, F = 51.23, R2CV = 0.826; and with logP and two other terms: N = 20, R = 0.994, S = 0.065, F = 2067, R2CV = 0.952. Molecular descriptors implemented in CODESSA program were used to establish some QSPR models. The QSPR models were validated by the leave-one-out cross validation method. The correlation between the two hydrophobicity parameters (experimental RM0 and calculated logP) demonstrates that molecular surfaces can be modeled satisfactorily using appropriate descriptors.

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
Last changes: January 5, 2006 Webmaster
http://www.biochempress.com/
Copyright © 2001-2006 Ovidiu Ivanciuc