title: QSAR study on solubility of alkanes in water and their partition coefficients in different solvent systems using PI index.
abstract: 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.
authors.affiliation: Research Division, Laxmi Fumigation and Pest Control, 3, Khatipura, Indore 452007, India. sachin_g@sancharnet.in
authors.forename: Padmakar V
authors.initials: PV
authors.lastname: Khadikar
authors.forename: Dheeraj
authors.initials: D
authors.lastname: Mandloi
authors.forename: Amrit V
authors.initials: AV
authors.lastname: Bajaj
authors.forename: Sheela
authors.initials: S
authors.lastname: Joshi
mesh_terms: 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*
chemical_list: D000473:Alkanes; D012997:Solvents; D014867:Water