Application of Quantitative Structure

Chem. Anal. (Warsaw), 47, 205 (2002)
Application of Quantitative Structure-Retention
Relationships to Calculate Chromatographic Retention
Times of o-Acethylphenyl Esters
by G.P. Romanelli1, J. Jios1, J.C. Autino1, L.F.R. Cafferata1, D. Ruiz1
and E.A. Castro2*
LADECOR Departamento de Química, Facultad de Ciencias Exactas,
Universidad Nacional de la Plata, Calles 47 y 115, 1900 La Plata, Argentina
2
CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas,
Universidad Nacional de La Plata, C.C. 962, 1900 La Plata, Argentina
1
Key words: quantitative structure-retention relationships, retention times, o-acetylphenyl
esters, topological descriptors
The quantitative structure-retention relationships theory is applied to compute retention
times of some o-acetylphenyl esters. Molecular topological descriptors are used to calculate the fitting equations. Experimental data is satisfactorily described by the theoretical
equations. Some further possible extensions of the present approach are analyzed for future developments.
Teoriê iloœciowych zale¿noœci struktura – retencja zastosowano do obliczenia czasów retencji pewnych estrów o-acetylofenylowych. Do obliczenia równañ dopasowania zastosowano topologiczne deskryptory cz¹steczkowe. Równania teoretyczne satysfakcjonuj¹co
opisuj¹ dane doœwiadczalne. Przeanalizowano mo¿liwoœci rozwiniêcia obecnych badañ
w przysz³oœci.
* Corresponding author. E-mail: [email protected]