Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships.
High performance liquid chromatography (HPLC) with ultraviolet (UV) spectrophotometric detection is a common method for analyzing reaction products in organic chemistry. This procedure would benefit from a computational model for predicting the relative response of organic molecules. Models are now reported for the prediction of the integrated UV absorbance for a diverse set of organic compounds using a quantitative structure-property relationship (QSPR) approach. A seven-descriptor linear correlation with a squared correlation coefficient (R2) of 0.815 is reported for a data set of 521 compounds. Using the sum of ZINDO oscillator strengths in the integration range as an additional descriptor allowed reduction in the number of descriptors producing a robust model for 460 compounds with five descriptors and a squared correlation coefficient 0.857. The descriptors used in the models are discussed with respect to the physical nature of the UV absorption process.
Roche Bioscience, Palo Alto, California 94304, USA.
William L
WL
Fitch
Malcolm
M
McGregor
Alan R
AR
Katritzky
Andre
A
Lomaka
Ruslan
R
Petrukhin
Mati
M
Karelson