QSAR study on toxicity to aqueous organisms using the PI index.
We have attempted to develop quantitative structure-toxicity relationships (QSTRs) to predict hydrophobicity (logP) as well as toxicity (pEC50 microm) of benzene derivatives using recently introduced Padmakar-Ivan (PI) index. The results have shown that both logP as well as pEC50 of benzene derivatives can be modelled excellently in multiparametric models in that the PI index and some indicator parameters are involved. The predictive ability of the models is discussed on the basis of the cross-validation method. The superiority of the PI index over several other topological indices is critically examined.
Khadikar
Padmakar V
PV
Research Division, Laxmi Fumigation and Pest Control Pvt. Ltd., 3, Khatipura, 452 007, Indore, India. anjalee_shrivastava@rediffmail.com
Phadnis
Anjani
A
Shrivastava
Anjali
A
D001419:Bacteria / Q000187:drug effects; D001555:Benzene Derivatives / Q000737:chemistry / Q000633:toxicity*; D057927:Hydrophobic and Hydrophilic Interactions; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests; D014733:Vibrio / Q000187:drug effects
D001555:Benzene Derivatives