CTS: Chemical Transformation Simulator 1.2

CTS Version History

CTS 1.0

The first version of CTS contains the following features:

  • Three workflows for predicting speciation, physicochemical properties, and transformation pathways of organic chemicals. Each workflow has a single or batch mode, where the former is a more graphically-oriented method for getting information for a given chemical, while batch mode is able to run a list of up to 10 chemicals at a time.
  • Four modules that are used within the above workflows: Chemical Editor (CE), Chemical Speciation (CS), Physicochemical Properties (PCP), and Reaction Pathway Simulator (RPS).
  • Four physicochemical property calculators, which are EPI Suite, ChemAxon, TEST, and OPERA
  • Three reaction pathways used for predicting transformation pathways: Abiotic Hydrolysis (version 1.7), Abiotic Reduction (version 1.4), and Human Phase 1 Metabolism library.
  • CSV, PDF, and HTML file downloads for chemical data for all workflows in the single mode, and CSV file downloads for batch mode.
  • A set of API endpoints and documentation for other apps/developers to be able to access CTS features programmatically.

CTS 1.1

CTS version 1.1 contains the following features:

  • Updated hydrolysis library to version 1.8
  • Updated abiotic reduction library to version 1.5
  • OPERA physicochemical calculator pH dependent log KOW/logD
  • Added unranked photolysis reaction library version 1.0
  • Added ranked photolysis reaction library version 1.3
  • Reaction pathways in Reaction Pathway Simulator (RPS) link to corresponding documentation
  • Added BioTransformer - a computational tool for the prediction of small molecule metabolism, and metabolite identification

CTS 1.2

The following updates are included in the CTS version 1.2 release:

  • Implemented Ketcher chemical structure editor as the new drawing tool in the Chemical Editor
  • Added linkage to EnviPath for predicted products due to microbial biotransformations under aerobic conditions
  • Modified options for selecting reaction libraries to incorporate predictions from EnviPath, Biotransformer, and CTS direct photolysis library
  • Added version number to webpage header