QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR CHEMICAL TOXICITY TO ENVIRONMENTAL BACTERIA

被引:54
作者
BLUM, DJW [1 ]
SPEECE, RE [1 ]
机构
[1] VANDERBILT UNIV,DEPT CIVIL & ENVIRONM ENGN,NASHVILLE,TN 37235
基金
美国国家科学基金会;
关键词
D O I
10.1016/0147-6513(91)90059-X
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
Quantitative structure-activity relationships (QSARs) were developed for nonreactive chemical toxicity to each of four groups of bacteria of importance in environmental engineering: aerobic heterotrophs, methanogens, Nitrosomonas, and Microtox. The QSARs were based on chemicals covering a range of structures and including important environmental pollutants (i.e., chlorinated and other substituted benzenes, phenols, and aliphatic hydrocarbons). QSARs were developed for each chemical class and for combinations of chemical classes. Three QSAR methods (groups of chemical describing parameters) were evaluated for their accuracy and ease of use: log P, linear solvation energy relationships (LSER), and molecular connectivity. Successful QSARs were found for each group of bacteria and by each method, with correlation coefficients (adjusted r2) between 0.79 and 0.95. LSER QSARs incorporated the widest range of chemicals with the greatest accuracy. Log P and molecular connectivity QSARs are easier to use because their parameters are readily available. Outliers from the QSARs likely due to reactive toxicity included acryls, low pKa compounds, and aldehydes. Nitro compounds and chlorinated aliphatic hydrocarbons and alcohols showed enhanced toxicity to the methanogens only. Chemicals with low IC50 concentrations (log IC50 μmol/liter < 1.5) were often outliers for Nitrosomonas. QSARs were validated statistically and with literature data. A suggested method is provided for use of the QSARs. © 1991.
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收藏
页码:198 / 224
页数:27
相关论文
共 31 条
[11]   LINEAR SOLVATION ENERGY RELATIONSHIPS .23. A COMPREHENSIVE COLLECTION OF THE SOLVATOCHROMIC PARAMETERS, PI-STAR, ALPHA AND BETA, AND SOME METHODS FOR SIMPLIFYING THE GENERALIZED SOLVATOCHROMIC EQUATION [J].
KAMLET, MJ ;
ABBOUD, JLM ;
ABRAHAM, MH ;
TAFT, RW .
JOURNAL OF ORGANIC CHEMISTRY, 1983, 48 (17) :2877-2887
[12]   LINEAR SOLVATION ENERGY RELATIONSHIPS .36. MOLECULAR-PROPERTIES GOVERNING SOLUBILITIES OF ORGANIC NONELECTROLYTES IN WATER [J].
KAMLET, MJ ;
DOHERTY, RM ;
ABBOUD, JLM ;
ABRAHAM, MH ;
TAFT, RW .
JOURNAL OF PHARMACEUTICAL SCIENCES, 1986, 75 (04) :338-349
[13]   SOLUBILITY PROPERTIES IN POLYMERS AND BIOLOGICAL MEDIA .8. AN ANALYSIS OF THE FACTORS THAT INFLUENCE TOXICITIES OF ORGANIC NONELECTROLYTES TO THE GOLDEN ORFE FISH (LEUCISCUS-IDUS-MELANOTUS) [J].
KAMLET, MJ ;
DOHERTY, RM ;
TAFT, RW ;
ABRAHAM, MH ;
VEITH, GD ;
ABRAHAM, DJ .
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1987, 21 (02) :149-155
[14]   SOLUBILITY PROPERTIES IN POLYMERS AND BIOLOGICAL MEDIA .7. AN ANALYSIS OF TOXICANT PROPERTIES THAT INFLUENCE INHIBITION OF BIOLUMINESCENCE IN PHOTOBACTERIUM-PHOSPHOREUM (THE MICROTOX TEST) [J].
KAMLET, MJ ;
DOHERTY, RM ;
VEITH, GD ;
TAFT, RW ;
ABRAHAM, MH .
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1986, 20 (07) :690-695
[15]  
KAMLET MJ, 1989, SOLUTE SOLVENT INTER
[16]   DERIVATION AND SIGNIFICANCE OF VALENCE MOLECULAR CONNECTIVITY [J].
KIER, LB ;
HALL, LH .
JOURNAL OF PHARMACEUTICAL SCIENCES, 1981, 70 (06) :583-589
[17]  
KIER LB, 1986, MOL CONNECTIVITY CHE
[18]  
KING EF, 1986, TOXIC ASSESS, V1, P27
[19]   EVALUATION OF THE OECD ACTIVATED-SLUDGE, RESPIRATION INHIBITION TEST [J].
KLECKA, GM ;
LANDI, LP ;
BODNER, KM .
CHEMOSPHERE, 1985, 14 (09) :1239-1251
[20]  
KOOPMAN B, 1986, TOXICITY TESTING USI, V2, P101