Application of Quantitative Structure-Retention Relationships (QSRR) to a Set of Organic Bromo and Nitrile Derivatives
Gustavo Pablo Romanelli, Juan C. Autino, Eduardo A. Castro · DergiPark (Istanbul University) · 2002
The retention times are studied for two sets of 1-bromo-2-aryiloxyetanes and 3- aryloxypropiononitriles derivatives by means of Quantitative Structure-Retention Relationships (QSRR}). Five quantum mechanical molecular descriptors are used to calculate the regression equations. The fitting polynomials are computed in several-variable at first, second, and third order equations. Results are only significant when resorting to several-variable formulae which seems to point out the rather complex physical chemistry nature of the property under study.