AQUAFAC-3 - AQUEOUS FUNCTIONAL-GROUP ACTIVITY-COEFFICIENTS - APPLICATION TO THE ESTIMATION OF AQUEOUS SOLUBILITY

被引:78
作者
MYRDAL, PB [1 ]
MANKA, AM [1 ]
YALKOWSKY, SH [1 ]
机构
[1] UNIV ARIZONA,DEPT PHARMACEUT SCI,TUCSON,AZ 85721
关键词
D O I
10.1016/0045-6535(95)00026-5
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
AQUAFAC is a group contribution approach for estimating the aqueous activity coefficients of organic compounds. The present study derives 44 new group contribution values. These group values are based on 970 different organic compounds representing over 2,432 individual solubility measurements. Ten fold cross validation of the present AQUAFAC model gives an average root mean square error of 0.448 log units. In addition, the AQUAFAC group values are used to estimate the aqueous solubility of a diverse set of organic compounds. It is shown to be modestly more accurate than the conventional octanol/water (log P) method, giving average absolute standard errors of 0.41 and 0.61, respectively.
引用
收藏
页码:1619 / 1637
页数:19
相关论文
共 16 条
[1]   A VALIDATION-STUDY FOR THE ESTIMATION OF AQUEOUS SOLUBILITY FROM N-OCTANOL WATER PARTITION-COEFFICIENTS [J].
BRUGGEMANN, R ;
ALTSCHUH, J .
SCIENCE OF THE TOTAL ENVIRONMENT, 1991, 109 :41-57
[2]  
BURGER A, 1979, MIKROCHIM ACTA, V2, P273
[3]   ESTIMATING ENTROPIES AND ENTHALPIES OF FUSION OF ORGANIC-COMPOUNDS [J].
CHICKOS, JS ;
BRATON, CM ;
HESSE, DG ;
LIEBMAN, JF .
JOURNAL OF ORGANIC CHEMISTRY, 1991, 56 (03) :927-938
[4]  
Dannenfelser R. M., 1993, SAR QSAR ENVIRON RES, V1, P273
[5]   HEAT-CAPACITIES AND ENTROPIES OF ORGANIC-COMPOUNDS IN THE CONDENSED PHASE, VOL 2 [J].
DOMALSKI, ES ;
HEARING, ED .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1990, 19 (04) :881-1047
[6]  
DOMALSKI ES, 1984, J PHYS CHEM REF DATA, V13, P286
[7]   EVALUATION OF THE PROCEDURES FOR THE MEASUREMENT OF WATER SOLUBILITY AND NORMAL-OCTANOL WATER PARTITION-COEFFICIENT OF CHEMICALS RESULTS OF A RING TEST IN JAPAN [J].
KISHI, H ;
HASHIMOTO, Y .
CHEMOSPHERE, 1989, 18 (9-10) :1749-1759
[8]   COMPARATIVE-EVALUATION OF METHODS PREDICTING WATER SOLUBILITY FOR ORGANIC-COMPOUNDS [J].
MULLER, M ;
KLEIN, W .
CHEMOSPHERE, 1992, 25 (06) :769-782
[9]   AQUAFAC 1 - AQUEOUS FUNCTIONAL-GROUP ACTIVITY-COEFFICIENTS - APPLICATION TO HYDROCARBONS [J].
MYRDAL, P ;
WARD, GH ;
DANNENFELSER, RM ;
MISHRA, D ;
YALKOWSKY, SH .
CHEMOSPHERE, 1992, 24 (08) :1047-1061
[10]  
MYRDAL PB, 1993, CHEMOSPHERE, V1, P53