QSPR modeling of UV absorption intensities.
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.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Slavov
Svetoslav H
SH
Dobchev
Dimitar A
DA
Karelson
Mati
M
D016014:Linear Models; D016571:Neural Networks, Computer; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013056:Spectrophotometry, Ultraviolet
D009930:Organic Chemicals