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  • V naší předešlé práci byly zkoumány toxicity trinitrotoluenů a produktů jejich biotransformací. Obdržené hodnoty toxicit byly zpracovány metodou QSAR a byla nalezena závislost - logEC50 = f (I, log P, m ). Parametr I popisuje počet a vájemnou polohu nitro skupin, zbývající proměnné log P a m jsou běžnými QSAR parametry. Tato práce pojednává o teoretické inerpretaci QSAR parametru I použitím ab initio DFT B3LYP/6-311+G(d,p) výpočtů elektronových hustot na nitroskupinách a benzenovém jádře polynitroderivvátů toluenu. (cs)
  • The toxicities of TNT's and products of their biodegradation were investigated previously. The obtained values of toxicity were processed on QSAR level and the dependence of - logEC50 = f (I, log P, m) was obtained. The term I reflects the number and mutual position of the nitro groups and remaining variables log P and m are standard QSAR descriptors. This paper deals with theoretical interpretation of QSAR term I by means of ab initio DFT B3LYP/6-311+G(d,p) calculations of electron densities at nitro groups and benzene ring of polynitro derivatives of toluene.
  • The toxicities of TNT's and products of their biodegradation were investigated previously. The obtained values of toxicity were processed on QSAR level and the dependence of - logEC50 = f (I, log P, m) was obtained. The term I reflects the number and mutual position of the nitro groups and remaining variables log P and m are standard QSAR descriptors. This paper deals with theoretical interpretation of QSAR term I by means of ab initio DFT B3LYP/6-311+G(d,p) calculations of electron densities at nitro groups and benzene ring of polynitro derivatives of toluene. (en)
Title
  • Theoretical QSAR study of polynitro derivatives of toluene
  • Teoretická QSAR studie polynitroderivátů toluenu (cs)
  • Theoretical QSAR study of polynitro derivatives of toluene (en)
skos:prefLabel
  • Theoretical QSAR study of polynitro derivatives of toluene
  • Teoretická QSAR studie polynitroderivátů toluenu (cs)
  • Theoretical QSAR study of polynitro derivatives of toluene (en)
skos:notation
  • RIV/00216305:26310/05:PU52948!RIV06-MSM-26310___
http://linked.open.../vavai/riv/strany
  • 514-515
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(MSM 263100020)
http://linked.open...iv/cisloPeriodika
  • 9
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 546611
http://linked.open...ai/riv/idVysledku
  • RIV/00216305:26310/05:PU52948
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • QSAR, trinitrotoluenes, dinitrotoluenes, toxicity (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [0C50E1D9433F]
http://linked.open...i/riv/nazevZdroje
  • Chemické listy (IF = 0.348)
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 99
http://linked.open...iv/tvurceVysledku
  • Friedl, Zdeněk
  • Bednařík, Karel
http://linked.open...n/vavai/riv/zamer
issn
  • 0009-2770
number of pages
http://localhost/t...ganizacniJednotka
  • 26310
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