QSPR modeling of UV absorption intensities

J Comput Aided Mol Des. 2007 Jul;21(7):371-7. doi: 10.1007/s10822-007-9118-y. Epub 2007 Jun 12.

Abstract

Literature UV absorption intensities at 260 nm and 25 degrees C in water of a diverse set of 805 organic compounds when analyzed by CODESSA Pro software using an initial pool of 800 + descriptors provide a significant QSPR correlation (R (2) = 0.692). Concurrently, a neural networks approach was used to develop a corresponding nonlinear model. The descriptors appearing in these models are discussed with respect to the physical nature of the UV absorption phenomenon.

MeSH terms

  • Linear Models
  • Neural Networks, Computer
  • Organic Chemicals / chemistry*
  • Quantitative Structure-Activity Relationship*
  • Software
  • Spectrophotometry, Ultraviolet*

Substances

  • Organic Chemicals