QSAR study on solubility of alkanes in water and their partition coefficients in different solvent systems using PI index.
The aqueous solubility (S(w)) of liquids and solids, expressed as log S(w) as well as their partition coefficients in different solvent systems viz. P(oct) (partition coefficient in octanol-water), P(16) (partition coefficient in water-hexadecane), P(alk) (partition coefficient in water-alkane), and P(cyc) (partition coefficient in water-cyclohexane), and aqueous solubility (S(w)) have been estimated using the PI (Padmakar-Ivan) index and the results compared with those obtained using the widely used Wiener index (W). Regression analysis of the data using n-alkanes show that the PI index gives better results than the W index.
Khadikar
Padmakar V
PV
Research Division, Laxmi Fumigation and Pest Control, 3, Khatipura, Indore 452007, India. sachin_g@sancharnet.in
Mandloi
Dheeraj
D
Bajaj
Amrit V
AV
Joshi
Sheela
S
D000465:Algorithms; D000473:Alkanes / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012995:Solubility; D012997:Solvents; D014867:Water / Q000737:chemistry*
D000473:Alkanes; D012997:Solvents; D014867:Water