Reference

Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds

Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds. Heinzen, Vilma E. F.; Yunes, Rosendo A. (Dep. Chem., Univ. Fed. Santa Catarina, Florianopolis, Brazil). J. Chromatogr., 598(2), 243-50 (English) 1992. CODEN: JOCRAM. ISSN: 0021-9673. DOCUMENT TYPE: Journal CA Section: 66 (Surface Chemistry and Colloids) Section cross-reference(s): 25, 80 The ability of the mol. connectivity model to predict retention indexes using both statistical correlation coeffs. and correctly predicted elution sequences as criteria of fitness was tested. The tests were performed with chlorinated pesticides and some structurally related compds. The effect on the retention index of increasing replacement by chlorine of hydrogen atoms bonded to one carbon of the aliph. part of the mol. was excellently correlated by 1cv, the first-order valence mol. connectivity index, using a quadratic polynomial equation.In this experiment, several chemicals are used like 5432-01-9 This equation also fits 1cv with the retention indexes of halobenzenes and halobiphenyl compds. On the other hand, 1cv was the most significant connectivity index, using a single linear regression equation to correlate the retention indexes of all the compds. However, 1cv alone was not sufficient to distinguish significantly some isomers and the correct elution sequence giving a relatively low correlation coeff. Therefore, other connectivity indexes and the consequent use of multiple linear regression equations were necessary in order to represent more completely the mols. and to obtain more accurate results. .