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 K_OW/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

CTS 1.3

CTS version 1.3 contains the following new features:

• Added CTS reaction libraries to predict environmental and metabolic transformations of PFAS chemicals
• Added documentation on the Reaction Libraries page to describe the algorithm for predicting likely transformation products using “production” and “accumulation” values
• Updated source code for BioTransformer and OPERA to resolve log4j security vulnerabilities
• Modified the Chemical Editor to retrieve chemical identification information from the new CCTE API due to the deprecation of the ACToRWS web services

CTS 2.0

CTS version 2.0 contains the following new features:

• Added qualitative description of the transformation rate below the reaction arrows at the bottom of the output page of the “Generate Transformation Products” workflow
• Added the option to choose between either a “Simplified Tree” or a “Full Tree” option for the transformation product tree
• Implemented the option to display estimated transformation half-life values from the EPI SuiteTM HYDROWIN module (available for selected abiotic hydrolysis schemes for molecules with one hydrolyzable functional group)
• Updated the CTS User Guide to include version 2.0 features