The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: the National Toxicology Program Data Base

Mutat Res. 1990 Jan;228(1):51-80. doi: 10.1016/0027-5107(90)90014-u.

Abstract

A portion of the U.S. National Toxicology Program (NTP) Salmonella typhimurium mutagenicity data base was analyzed by CASE, an artificial intelligence SAR system. CASE identified 13 structural determinants which, with a high probability (p less than or equal to 0.05) predicted the likelihood of mutagenicity of the 243 chemicals in the data base (sensitivity = 0.989; specificity = 0.950) as well as of chemicals not included in the data base. CASE also identified an additional set of structures which were highly predictive of mutagenic potency (sensitivity = 0.949; specificity = 1.00). Even though there is little overlap among the chemicals included in the NTP and Gene-Tox Salmonella data bases, CASE found significant similarities between the structural determinants of the mutagenicity in the two data bases, thereby validating the analyses and indicating a commonality in the structural basis of mutagenicity.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Information Systems*
  • Mutagenicity Tests
  • Mutagens*
  • Salmonella typhimurium / genetics*
  • Structure-Activity Relationship

Substances

  • Mutagens