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Titolo:
USE OF QSAR MODELS IN PREDICTING JOINT EFFECTS IN MULTICOMPONENT MIXTURES OF ORGANIC-CHEMICALS
Autore:
XU S; NIRMALAKHANDAN N;
Indirizzi:
NEW MEXICO STATE UNIV,CIVIL AGR & GEOL ENGN DEPT LAS CRUCES NM 88003 NEW MEXICO STATE UNIV,CIVIL AGR & GEOL ENGN DEPT LAS CRUCES NM 88003
Titolo Testata:
Water research (Oxford)
fascicolo: 8, volume: 32, anno: 1998,
pagine: 2391 - 2399
SICI:
0043-1354(1998)32:8<2391:UOQMIP>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
ACTIVATED-SLUDGE MICROORGANISMS; BINARY-MIXTURES; DAPHNIA-MAGNA; TOXICITY; METALS;
Keywords:
MICROBIAL TOXICITY; MIXTURE TOXICITY; QSAR MODELS; JOINT EFFECTS; SIMPLE ADDITION; ACTIVATED SLUDGE; POLYTOX;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
33
Recensione:
Indirizzi per estratti:
Citazione:
S. Xu e N. Nirmalakhandan, "USE OF QSAR MODELS IN PREDICTING JOINT EFFECTS IN MULTICOMPONENT MIXTURES OF ORGANIC-CHEMICALS", Water research (Oxford), 32(8), 1998, pp. 2391-2399

Abstract

The application of Quantitative Structure Activity Relationship (QSAR) models in predicting joint toxicity of mixtures of organic chemicalsto microorganisms is presented. In the proposed approach, QSAR modelsderived from single chemical toxicity assays are used to predict concentrations of components in mixtures that would jointly cause 50% inhibition of microbial respiration. Experimental joint toxicity data fromseveral different binary and multi-component, uniform and non-uniformmixture assays on two microbial cultures are used to validate the proposed approach. The predictions made from QSAR models agreed well withthe experimental data with r(2)=0.80 at p=0.0001 for a total of 610 data points. The factor of error of the predictions ranged from 1.00 to4.79, averaging 1.82. Validation tests with 16 chemicals not used in the QSAR model derivation yielded predictions of similar quality. (C) 1998 Elsevier Science Ltd. All rights reserved.

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Documento generato il 06/07/20 alle ore 08:47:25