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