Publication detail

Theoretical QSAR study of polynitro derivatives of toluene

BEDNAŘÍK, K., FRIEDL, Z.

Original Title

Type

journal article - other

Language

English

Original Abstract

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.

Keywords

QSAR, trinitrotoluenes, dinitrotoluenes, toxicity

Authors

BEDNAŘÍK, K., FRIEDL, Z.

RIV year

2005

Released

20. 10. 2005

Publisher

ČSCH

Location

Praha

ISBN

0009-2770

Book

Chemické listy

ISBN

0009-2770

Periodical

Chemické listy

Year of study

Number

State

Czech Republic

Pages from

514

Pages to

516

Pages count

BibTex

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