Toxicity prediction for chemical compounds


A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules:

  • Cramer rules (oral toxicity)
  • Toxicity mode of action via Verhaar scheme
  • Skin irritation and Eye irritation prediction
  • Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction
  • START biodegradation and persistence prediction
  • Skin sensitisation reactivity domain
  • Kroes TTC Decision tree
  • SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction
  • Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC)
  • Structural Alerts for Functional Group Identification (ISSFUNC)
  • Structural alerts associated with covalent protein binding and DNA binding.
  • ¬†Ames mutagenicity

Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit.