QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

被引：3
作者：
Castro, EA
Toropov, AA
Nesterova, AI
Nabiev, OM
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, INIFTA, RA-1900 La Plata, Argentina
[2] Uzbek Acad Sci, Algorithm Engn Inst, Tashkent 700125, Uzbekistan
来源：
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY | 2004年 / 2卷 / 03期
关键词：
aqueous solubility; polychlorinated biphenyls; QSPR modeling; graph invariants; topological descriptors;
D O I：
10.2478/BF02476204
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Aqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls. (C) Central European Science Journals. All rights reserved.
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页码：500 / 523
页数：24
相关论文
共 24 条
[1]  
[Anonymous], 1994, INT RISK INF SYST IR
[2]  
ATSDR, 1993, TOX PROF SEL PCBS
[3]   QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS FOR AQUEOUS SOLUBILITIES OF HALOGENATED AROMATIC-COMPOUNDS [J].
BLAIR, TT ;
GIFFORD, E ;
ACREE, WE ;
TSAI, CC .
PHYSICS AND CHEMISTRY OF LIQUIDS, 1992, 24 (03) :137-160
[4]   Characterization of potential endocrine-related health effects at low-dose levels of exposure to PCBs [J].
Brouwer, A ;
Longnecker, MP ;
Birnbaum, LS ;
Cogliano, J ;
Kostyniak, P ;
Moore, J ;
Schantz, S ;
Winneke, G .
ENVIRONMENTAL HEALTH PERSPECTIVES, 1999, 107 :639-649
[5]   COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].
CRAMER, RD ;
PATTERSON, DE ;
BUNCE, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967
[6]   ESTIMATION OF OCTANOL WATER PARTITION-COEFFICIENTS - EVALUATION OF 6 METHODS FOR HIGHLY HYDROPHOBIC AROMATIC-HYDROCARBONS [J].
DOUCETTE, WJ ;
ANDREN, AW .
CHEMOSPHERE, 1988, 17 (02) :345-359
[7]   Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants [J].
Duchowicz, P ;
Castro, EA ;
Toropov, AA .
COMPUTERS & CHEMISTRY, 2002, 26 (04) :327-332
[8]  
DUCHOWICZ P, 2002, J ARGENTINE CHEM SOC, V90, P91
[9]  
KLEBE G, 1993, 3D QSAR DRUG DESIGN, P173
[10]   GROUP-CONTRIBUTION METHODS TO ESTIMATE WATER SOLUBILITY OF ORGANIC-CHEMICALS [J].
KUHNE, R ;
EBERT, RU ;
KLEINT, F ;
SCHMIDT, G ;
SCHUURMANN, G .
CHEMOSPHERE, 1995, 30 (11) :2061-2077
123