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
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.