Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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The Theoretical Studies for the

Molecular Connectivity법에 의하여 발암성 Benzenoid 탄화수소의

  • Ui Rak Kim (Department of Chemistry, Keimyung University) ;
  • Jong Guk Eun (Department of Chemistry, Keimyung University) ;
  • Myung-Jae Lee (Department of Chemistry, Catholic University Medical College) ;
  • Kim Sang Hae (Department of Chemistry, Keimyung University)
  • 김의락 (계명대학교 자연대학 화학과) ;
  • 은종국 (계명대학교 자연대학 화학과) ;
  • 이명재 (가톨릭대학교 의학부 화학과) ;
  • 김상해 (계명대학교 자연대학 화학과)
  • Published : 1987.04.20
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Abstract

The carcinogenicity of benzenoid hydrocarbons apparently depends strongly on the topological nature of the molecule. The existance of certain regions in the structure which are known propensity of benzenoid hydrocarbons to be carcinogenic. We try to identify the correlation between the number of potentially carcinogenic bay region in each of them and the quantity of Molecular Connectivity Index for 81 benzenoid hydrocarbons. Results indicate an excellent linear correlation between the number of bay region and the quantity of molecular connectivity index except the molecular containing single bond in their structure.

Benzenoid 탄화수소의 발암성은 분자의 위상학적 성질에 크게 의존하며, 특히 benzenoid탄화수소가 발암성을 가질려면 그 구조상에 "bay region"이라고 알려진 부분이 존재하여야 한다는 것이 널리 알려져 있다. 81가지 benzenoid 탄화수소에 대하여 발암성 "bay region"을 molecular connectivity index의 크기는 그들 화합물 중에 단일결합을 가지는 화합물을 제외하고는 아주 잘 일치함을 알 수 있었다.

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