QSAR-based toxicity classification and prediction for single and mixed aromatic compounds

References

• Smith , S , Furay , VJ , Layiwola , PJ and Menezes-Filho , JA . 1994 . Prediction of toxicity and quantitative structure-activity relationship (QSAR) of chlorophenols to the copepodid stage of a marine copepod (Tisbe battagliai Platichthys flesus Solea solea . Chemosphere , 28 : 825 – 836 .
   Google Scholar
• Hanson , ML and Solomon , KR . 2002 . New technique for estimating thresholds of toxicity in ecological risk assessment . Environ. Sci. Technol. , 36 : 3257 – 3264 .
   PubMed Web of Science ®Google Scholar
• Cronin , MTD , Aptula , AO , Duffy , JC , Netzeva , TI , Rowe , PH , Valkova , IV and Schultz , TW . 2002 . Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis . Chemosphere , 49 : 1201 – 1221 .
   PubMed Web of Science ®Google Scholar
• Ren , SJ and Frymier , PD . 2002 . Estimating the toxicities of organic chemicals to bioluminescent bacteria and activated sludge . Water Res. , 36 : 4406 – 4414 .
   PubMedGoogle Scholar
• Golbraikh , A and Tropsha , A . 2002 . Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection . J. Comput. Aid. Mol. Des. , 16 : 357 – 369 .
   PubMed Web of Science ®Google Scholar
• Denton , DL , Wheelock , CE , Murray , SA , Deanovic , LA , Hammock , BD and Hinton , DE . 2002 . Joint acute toxicity of esfenvalerate and diazinon to larval fathead minnows (Pimephales Promelas . Environ. Toxicol. Chem. , 22 : 336 – 341 .
   Google Scholar
• Perston , S , Coad , N , Townend , J , Killham , K and Paton , GI . 2000 . Biosensing the acute toxicity or metal interactions: Are they additive, synergistic, or antagonistic . Environ. Toxicol. Chem. , 19 : 775 – 780 .
   Google Scholar
• Konemann , WH . 1981 . Fish toxicity tests with mixtures of more than two chemicals: a proposal for a quantitative approach and experimental results . Toxicology , 19 : 229 – 238 .
   PubMed Web of Science ®Google Scholar
• Marking LL 1977 Method for assessing additive toxicity of chemical mixtures Mayer FL Hamelink JL Aquatic Toxicology and Hazard Evaluation ASTM STP 634, American Society for Testing and Materials Philadelphia 99 108
   Google Scholar
• Escher , BI and Hermens , JLM . 2002 . Modes of action in ecotoxicology: Their role in body burdens, species sensitivity, QSARs, and mixture effects . Environ. Sci. Technol. , 36 : 4201 – 4217 .
   PubMed Web of Science ®Google Scholar
• Boxall ABA Watts CD Dearden JC Bresnen GM Scoffin R 1997 Classification of environmental pollutants into general mode of toxic action classes, based on molecular descriptors Chen F Schuurmann G Quantitative Structure-activity Relationships in Environmental Science VII SETAC Press Pensacola, FL
   Google Scholar
• Lin , ZF , Zhong , P , Yin , KD , Wang , LS and Yu , HX . 2003 . Quantification of joint effect for hydrogen bond and development of QSARs for predicting mixture toxicity . Chemosphere , 52 : 1199 – 1208 .
   PubMed Web of Science ®Google Scholar
• Deneer JW 2000 Toxicity of mixtures of pesticides in aquatic systems Pest. Manag. Sci. 56 6 516 520
   Web of Science ®Google Scholar
• Altenburger , R , Backhaus , T , Boedeker , W , Faust , M , Scholze , M and Grimme , LH . 2000 . Predictability of the toxicity of multiple chemical mixtures to Vibrio fischeri . Environ. Toxicol. Chem. , 19 : 2341 – 2347 .
   Web of Science ®Google Scholar
• Backhaus , T , Altenburger , R , Boedeker , W , Faust , M , Scholze , M and Grimme , LH . 2000 . Predictability of the toxicity of a multiple mixture of dissimilarly acting chemicals to Vibrio fischeri . Environ. Toxicol. Chem. , 19 : 2348 – 2356 .
   Web of Science ®Google Scholar
• Backhaus , T , Scholze , M and Grimme , LH . 2000 . The single substance and mixture toxicity of quinolones to the bioluminescent bacterium Vibrio fischeri . Aquat. Toxicol. , 49 : 49 – 61 .
   PubMed Web of Science ®Google Scholar
• Nirmalakhandan , N , Arulognanendran , V , Mohsin , M , Sun , B and Cadena , F . 1994 . Toxicity of mixtures of organic chemicals to microorganisms . Water Res. , 28 : 543 – 551 .
   Web of Science ®Google Scholar
• Xu , S and Nirmalakhandan , N . 1998 . Use of QSAR models in predicting joint effects in multi-component mixtures of organic chemicals . Water Res. , 32 : 2391 – 2399 .
   Web of Science ®Google Scholar
• Prakash , J , Nirmalakhandan , N , Sun , B and Peace , J . 1996 . Toxicity of binary mixtures of organic chemicals to organisms . Water Res. , 30 : 1459 – 1463 .
   Google Scholar
• Chapman NB Shorter J 1978 Correlation Analysis in Chemistry: Recent Advances Plenum Press New York, USA 397 438
   Google Scholar
• Verhaar , HJM , Busser , FJM and Hermens , JLM . 1995 . A surrogate parameter for the baseline toxicity content of contaminated water . Environ. Sci. Technol. , 29 : 726 – 734 .
   PubMed Web of Science ®Google Scholar
• Lin , ZF , Yu , HX , Wei , DB , Wang , GH , Feng , JF and Wang , LS . 2002 . Prediction of mixture toxicity with its total hydrophobicity . Chemosphere , 46 : 305 – 310 .
   PubMed Web of Science ®Google Scholar
• Yu , HX , Lin , ZF , Feng , JF and Xu , TL . 2001 . Development of quantitative structure activity relationships in toxicity prediction of complex mixtures . Acta Pharmacol. Sin. , 22 : 45 – 49 .
   PubMedGoogle Scholar
• Hansch C Leo A 1979 Substituent Constants for Correlation Analysis in Chemistry and Biology John Wiley & Sons New York, USA
   Google Scholar
• Verschueren K 1996 Handbook of Environmental Data on Organic Chemicals 3rd Ed., John Wiley & Sons Inc. New York, USA
   Google Scholar
• Daylight Chemical Information Systems Inc. 1988 CLOGP3 user guide MedChem software release 3.5 Daylight Chemical Information Systems Irvine, CA
   Google Scholar
• Environmental Biology Teaching and Research Section of Department of Environmental Science and Engineering of Nanjing University 1989 Experimental Technology of Environmental Biology (in Chinese) Nanjing University Press Nanjing, P. R. China 145 151
   Google Scholar
• Wei DB Zhai LH Dong CH Hu HY 2002 Determination and prediction of acute toxicity of substituted benzenes to Photobacterium phosphoreum Environ. Sci. (in Chn.) 23 Suppl. 1 5
   Google Scholar
• Kamlet , MJ , Doherty , RM , Veith , GD , Taft , RW and Abraham , MH . 1986 . Solubility properties in polymers and biological media 7. An analysis of toxicant properties that influence inhibition of bioluminescence in Photobacterium phosphoreum . Environ. Sci. Technol. , 20 : 690 – 695 .
   PubMed Web of Science ®Google Scholar