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

被引：124

作者：

Cousins, I ^{[1
]}

Mackay, D ^{[1
]}

机构：

[1] Trent Univ, Canadian Environm Modelling Ctr, Peterborough, ON K9J 7B8, Canada

来源：

CHEMOSPHERE | 2000年 / 41卷 / 09期

基金：

加拿大自然科学与工程研究理事会;

关键词：

QSPR; activity; partition; coefficient; octanol; molar volume;

D O I：

10.1016/S0045-6535(00)00005-9

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

A quantitative structure-property relationship (QSPR) method for the correlation of physical-chemical properties and partition coefficients, namely the 'three solubility' approach, is described and applied to a group of 22 phthalate esters. The solubilities or 'apparent-solubilities' of these substances in the liquid state are compiled and correlated against Le Bas molar Volume in the three primary media of air, water and octanol. From these solubilities the air-water (K-AW), octanol-water (K-OW) and octanol-air (K-OA) partition coefficients are deduced. Estimated solubilities in water and octanol-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 studies. Some environmental implications are discussed of the large range in property values for this series. (C) 2000 Elsevier Science Ltd. All rights reserved.

引用

页码：1389 / 1399

页数：11

共 43 条

[1] AN INTERLABORATORY EVALUATION OF THE STIR-FLASK METHOD FOR THE DETERMINATION OF OCTANOL-WATER PARTITION-COEFFICIENTS (LOG POW) [J].

BROOKE, D ;

NIELSEN, I ;

DEBRUIJN, J ;

HERMENS, J .

CHEMOSPHERE, 1990, 21 (1-2) :119-133

[2]

COLE JG, IN PRESS ENV TOXICOL

[3]

COWEN WF, 1980, J ENV SCI HLTH A, V15, P247

[4] DETERMINATION OF OCTANOL WATER PARTITION-COEFFICIENTS FOR HYDROPHOBIC ORGANIC-CHEMICALS WITH THE SLOW-STIRRING METHOD [J].

DEBRUIJN, J ;

BUSSER, F ;

SEINEN, W ;

HERMENS, J .

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY, 1989, 8 (06) :499-512

[5] SOLUBILITY AND TOXICITY OF 8 PHTHALATE-ESTERS TO 4 AQUATIC ORGANISMS [J].

DEFOE, DL ;

HOLCOMBE, GW ;

HAMMERMEISTER, DE ;

BIESINGER, KE .

ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY, 1990, 9 (05) :623-636

[6] A SIMPLE PROCEDURE FOR DETERMINING OCTANOL-WATER PARTITION-COEFFICIENTS USING REVERSE PHASE HIGH-PERFORMANCE LIQUID-CHROMATOGRAPHY (RPHPLC) [J].

DEKOCK, AC ;

LORD, DA .

CHEMOSPHERE, 1987, 16 (01) :133-142

[7] VOLATILIZATION OF CHEMICALS - RELATIVE LOSS RATES AND THE ESTIMATION OF VAPOR-PRESSURES [J].

DOBBS, AJ ;

CULL, MR .

ENVIRONMENTAL POLLUTION SERIES B-CHEMICAL AND PHYSICAL, 1982, 3 (04) :289-298

[8] THE DETERMINATION OF VAPOR-PRESSURES FROM RELATIVE VOLATILIZATION RATES [J].

DOBBS, AJ ;

HART, GF ;

PARSONS, AH .

CHEMOSPHERE, 1984, 13 (5-6) :687-692

[9] Octanol/water partition coefficients and water solubilities of phthalate esters [J].

Ellington, JJ .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1999, 44 (06) :1414-1418

[10]

ELLINGTON JJ, 1996, EPA600S96006 ENV RES

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