APPLICATION OF THE CHARACTERISTIC ROOT INDEX MODEL TO THE ESTIMATION OF N-OCTANOL WATER PARTITION-COEFFICIENTS - POLYCHLORINATED-BIPHENYLS


SACAN M., INEL Y.

CHEMOSPHERE, vol.30, no.1, pp.39-50, 1995 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 30 Issue: 1
  • Publication Date: 1995
  • Doi Number: 10.1016/0045-6535(94)00375-5
  • Journal Name: CHEMOSPHERE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.39-50
  • Istanbul University Affiliated: No

Abstract

The ability of the Characteristic Root Index (CRI) to predict the n-octanol/water partition coefficients (K-ow) of polychlorinated biphenyls (PCBs) has been demonstrated. The CRI for 58 congeners were calculated from the roots of the characteristic polynomial obtained from a square matrix comprising all possible orders of valence connectivity index - except zero order - for a congener as the entry. The correlation proposed for the estimation of K-ow of PCBs based on the CRI model contains only one variable and predicts log K-ow with high regression coefficient (r=0.998) and may be regarded satisfactory for environmental applications.