Holographic QSRR of polychlorinated dibenzofurans.

A new molecular representation, molecular hologram, is employed to investigate the quantitative relationships between gas chromatographic retention indices (GC-RI) and molecular structures of polychlorinated dibenzofurans (PCDFs). Together with application of partial least squares (PLS) regression, the quantitative structure-retention relationship (QSRR) model is constructed for GC-RI of 135 PCDFs. This new QSRR model presents high statistical quality and predictive value with crossvalidation correlation coefficient q²LOO values of 0.998, and non-crossvalidation correlation coefficient r² of 0.998. 100 PCDFs are selected randomly as training set and the rest as testing set. The result of PLS regressive analysis of training set yields r² of 0.998 and q²LOO of 0.997. The GC-RIs of testing set are predicted, and the correlation equation indicates that the model based on training set has excellent ability to predict the GC-RIs of PCDFs in testing set. [ABSTRACT FROM AUTHOR]