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CTS: Chemical Transformation Simulator
1.3.2.2
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Generate Transformation Products Batch Run
Upload a text file of SMILES strings organized into a single column
(
View/download sample batch input file
):
File to upload:
List of chemicals from file:
1. Select transformation pathways for batch chemicals
Options for selecting Reaction Libraries
Reaction System Guidelines
OCSPP Harmonized Guidelines
User selected (advanced)
OCSPP Harmonized Guidelines
Fate, Transport, and Transformation (Series 835)
Metabolism and Pharmacokinetics (Series 870.7485)
Fate, Transport, and Transformation
Make a selection
Hydrolysis (835.2120 or 835.2240)
Direct Photolysis (835.2210 or 835.2240)
Aerobic Transformation (835.4100, 835.4300, 835.3180, 835.3190, 835.3280)
Anaerobic Transformation (835.4200, 835.4400, 835.3280, 835.5154)
Abiotic Hydrolysis (835.2120)
Abiotic Reduction (no available guideline)
Photolysis in Water (currently under development) (835.22440)
Aerobic Soil Biodegradation (835.4100)
Anaerobic Soil Biodegradation (currently under development) (835.4200)
Anaerobic Biodegradation in the Subsurface (currently under development) (835.5154)
Health Effects
Special Studies Test Guidelines:
Metabolism and Pharmacokinetics (870.7485)
Reaction system
Environmental
Mammalian
Select a respiration type
Make a selection
Aerobic (abiotic)
Aerobic (microbial)
Anaerobic
Select a mammalian library
ChemAxon Metabolizer
Biotransformer
Reaction Libraries
Abiotic Hydrolysis
Abiotic Reduction
Direct Photolysis (unranked)
Direct Photolysis (ranked)
Aerobic Biodegradation (under development)
Anaerobic Biodegradation (under development)
Human Phase 1 Metabolism
Biotransformer Mammalian Metabolism
Phase I (CYP450) Transformation
EC-Based Transformation
PHASE II Transformation
Human Gut Microbial Transformation
Envipath microbial biotransformation
Chemical Class-Specific Reaction Libraries
PFAS Environmental
PFAS Metabolism
Reaction Options
1
2
3
4
Max number of generations
Include estimated transformation half-life (if available)
2. Select physicochemical properties for transformation products
ChemAxon
EPI Suite
TEST
OPERA
Geometric Mean
Measured
All
Neutral Species Properties:
Melting Point (°C)
Boiling Point (°C)
Water Solubility (mg/L)
Vapor Pressure (mmHg)
Ionization Constant
Henry's Law Constant (atm-m
3
/mol)
Octanol/Water Partition Coefficient (log)
Organic Carbon Partition Coefficient (log(L/kg))
Bioconcentration Factor (log(L/kg))
Bioaccumulation Factor (log(L/kg))
pH-Dependent Properties
at pH:
Octanol/Water Distribution Coefficient (log)
Water Solubility (mg/L)
Available
Unavailable
CTS Workflows
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Calculate Chemical Speciation
Calculate Physicochemical Properties
Generate Transformation Products
Run single chemical
Run batch file
Documentation
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