Prediction of Ultraviolet Spectral Absorbance
using Quantitative Structure:
Property Relationships
William L. Fitch, Malcolm McGregor, Alan R. Katritzky, Andre Lomaka, Ruslan Petrukhin, Mati Karelson
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 dataset 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 5 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.