Naslov
Herbicidal selectivity of (E)-3-(2, 4-dichlorophenoxy)acrylates: QSAR study with molecular connectivity indices

Autori
Šoškić, Milan ; Sabljić, Aleksandar

Izvornik
Pesticide Science (0031-613X) 39 (1993); 245-250

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
(E)-3-(2; 4-dichlorophenoxy)acrylates; connectivity indices; herbicidal selectivity; QSAR modelling

Sažetak
The aim of this study was to generate a quantitative model of the herbicidal selectivity of (E)-3-(2, 4-dichlorophenoxy)acrylates against barnyard grass and rice. Molecular connectivity indices and other topological quantities were used as molecular descriptors. A solid and sound correlation (r = 0.91) was obtained between the selectivity index delta pI50 (defined as logarithmic ratio of biological activities observed in the two tested plant species) and the three topological quantities: the first-order molecular connectivity index, the valence fifth-order path/cluster molecular connectivity index, and the presence of a cyclic alcohol moiety. Our QSAR analysis revealed that the size of a molecule accounts for a large part of the variation in the delta pI50 data. However, the degree of branching and the presence of a cyclic group in the alcohol moiety have a significant influence on the selectivity of (E)-3-(2, 4-dichlorophenoxy)acrylates. The derived selectivity model, when compared with the corresponding empirical model, shows a far superior performance in accuracy.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija

POVEZANOST RADA