Het opstellen van een QSAR voor de fotohydrolyse van gehalogeneerde benzeenderivaten met behulp van partial least squares

RIVM rapport:In this report the development of a Quantitative Structure Activity Relationship (QSAR) for the photohydrolysis of halogenated benzene derivatives is described. Measured quantum yields for this transformation process were correlated to a limited number of generally available molecular descriptors. First of all a QSAR was derived for the photohydrolysis of para-substituted halobenzene derivatives. With the aim of evaluating the outcome of three data-analytical techniques that at present are used to an increasing extend, these techniques were used independently to derive three distinct relationships. The best results were obtained with Multiple Linear Regression and Partial Least Squares. The final ('best') QSAR had an r2-value of 88%, while for a combination of meta- and para-substituted halobenzene-derivatives a relationship was obtained with a value of r2 that was lower than the r2-value of the QSARs for the meta- and para substituted compounds separately (80% versus 89 and 88%).