Detail publikačního výsledku

Theoretical QSAR study of polynitro derivatives of toluene

BEDNAŘÍK, K., FRIEDL, Z.

Originální název

Theoretical QSAR study of polynitro derivatives of toluene

Anglický název

Theoretical QSAR study of polynitro derivatives of toluene

Druh

Článek recenzovaný mimo WoS a Scopus

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

QSAR, trinitrotoluenes, dinitrotoluenes, toxicity

Klíčová slova v angličtině

QSAR, trinitrotoluenes, dinitrotoluenes, toxicity

Autoři

BEDNAŘÍK, K., FRIEDL, Z.

Vydáno

20.10.2005

Nakladatel

ČSCH

Místo

Praha

ISBN

0009-2770

Kniha

Chemické listy

ISSN

0009-2770

Periodikum

CHEMICKE LISTY

Svazek

99

Číslo

9

Stát

Česká republika

Strany od

514

Strany do

516

Strany počet

2

BibTex

@article{BUT46361,
  author="Karel {Bednařík} and Zdeněk {Friedl}",
  title="Theoretical QSAR study of polynitro derivatives of toluene",
  journal="CHEMICKE LISTY",
  year="2005",
  volume="99",
  number="9",
  pages="514--516",
  issn="0009-2770"
}