CTS Version History
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 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
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