The variable connectivity index 1chi(f) versus the traditional molecular descriptors: a comparative study of 1chi(f) against descriptors of CODESSA.
In this study we compared the prediction abilities of the variable connectivity index 1chi(f) (not included in CODESSA) with topological indices available from CODESSA. We selected the boiling points of n = 100 alcohols as the property and examined the pool of 56 topological indices. Prediction capabilities of the developed models were evaluated by classical training/test set approach. RMS errors calculated from the prediction set for the MLR models obtained from CODESSA software with 1, 2, 3, 4, and 5 parameters were 9.06, 5.69, 5.40, 4.9, and 3.37 degrees C, respectively. Using the variable connectivity index with weights x = 0.10 and y = -0.92 for carbon and oxygen atom respectively, we obtain regression BP = 38.12 1chi(f) - 37.56 with the correlation coefficient r = 0.9915, RMS error 4.21 degrees C calculated from the test set, and Fisher ratio F = 5691. Prediction capability of the variable connectivity index was better than for MLR regression model with up to four parameters.
Randić
M
M
National Institute of Chemistry, Hajdrihova 19, Ljubljana, Slovenia. milan.randic@drake.edu
Pompe
M
M