Correlating the physical-chemical properties of phthalate esters using the'three solubility' approach

Citation
I. Cousins et D. Mackay, Correlating the physical-chemical properties of phthalate esters using the'three solubility' approach, CHEMOSPHERE, 41(9), 2000, pp. 1389-1399
Citations number
42
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Environment/Ecology
Journal title
CHEMOSPHERE
ISSN journal
0045-6535 → ACNP
Volume
41
Issue
9
Year of publication
2000
Pages
1389 - 1399
Database
ISI
SICI code
0045-6535(200011)41:9<1389:CTPPOP>2.0.ZU;2-X
Abstract
A quantitative structure-property relationship (QSPR) method for the correl ation of physical-chemical properties and partition coefficients, namely th e 'three solubility' approach, is described and applied to a group of 22 ph thalate esters. The solubilities or 'apparent-solubilities' of these substa nces in the liquid state are compiled and correlated against Le Bas molar V olume in the three primary media of air, water and octanol. From these solu bilities the air-water (K-AW), octanol-water (K-OW) and octanol-air (K-OA) partition coefficients are deduced. Estimated solubilities in water and oct anol-water partition coefficients are shown to compare favourably with more recent accurate measurements. A set of selected values is presented, with error limits, which is recommended for use in modelling and assessment stud ies. Some environmental implications are discussed of the large range in pr operty values for this series. (C) 2000 Elsevier Science Ltd. All rights re served.