APPLICATION OF CHEMOMETRICS TO THE SCREENING OF HAZARDOUS SUBSTANCES .2. ADVANCES IN THE MULTIVARIATE CHARACTERIZATION AND REACTIVITY MODELING OF HALOALKANES
C. Chiorboli et al., APPLICATION OF CHEMOMETRICS TO THE SCREENING OF HAZARDOUS SUBSTANCES .2. ADVANCES IN THE MULTIVARIATE CHARACTERIZATION AND REACTIVITY MODELING OF HALOALKANES, Chemometrics and intelligent laboratory systems, 19(3), 1993, pp. 331-336
This paper updates a quantitative structure-activity relationship pres
ented previously, where the rate constant of the gas-phase reaction be
tween hydroxyl radical and haloalkanes, k(OH), was related to six atom
-counting variables. Five new, group-counting variables have been incl
uded in the structural parametrization; they describe the variations i
n the substitution pattern at the reaction centers (the C-H groups in
the molecules). The updated model, contrary to the original, permits o
ne to distinguish between isomeric structures, and is applicable to th
e previous outliers group of the CH3-C(X)3 (X = halogen) structures. I
t shows a remarkable predictive capability for new compounds ('externa
l' Q2 = 0.86) over the examined X and Y ranges of the series, and work
s with descriptors which can be drawn directly from the structures.