QSAR Flex Model Catalog
This provides a high-level overview of all commercial models available for licensing.Use this catalog to:
Explore available endpoints and their associated models.
Decide which endpoints to include in your license configuration.
Quickly confirm whether a model is part of your current license.
How to Use This Catalog
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N-Nitrosamine Evaluation Tools
Evaluate potential carcinogenicity potency.
CPCA Prediction
Carcinogenicity Potency Categorization Approach (CPCA) for
N-Nitrosamines
Surrogates= 209 NDSRIs with AI= 540
* Surrogate Search
Analog-based read across using nitrosamine local
environment similarity measure
194
N-Nitrosation Tool
Nitrosation assessment for both individual compound and
synthetic route
1,238
View Full Data Sheet ↓
These modules are designed to evaluate the potential carcinogenic potency of N-nitrosamine
compounds that have not undergone adequate animal carcinogenicity testing. The primary
module for this purpose is the CPCA Prediction module, which is designed for assigning N-
nitrosamine impurities (including NDSRIs) to a predicted carcinogenic potency category and a
corresponding acceptable intake (AI) limit. This module also performs sophisticated surrogate
(with animal carcinogenicity data) search and finding similar NDSRIs for which regulatory
agencies have published acceptable limits (AIs).
The Surrogate Search module is the legacy module to search for N-Nitrosamine surrogates with
available animal carcinogenicity data. This module was introduced few years before the
introduction of the CPCA method. It is accompanied by additional modules such as LogP, water
solubility, Ames mutagenicity, and the Gold Carcinogenicity Potency Database (CPDB). * Only available as a model within the QSAR Flex local installation. While the Surrogate Search model is currently unavailable within the QSAR Flex Web App we would encourage customers to make use of the CPCA surrogate feature for now.
Ecotoxicity Models
Evaluate various characteristics of adverse impact on the natural environment.
Fathead Minnow 96h LC50
Acute toxicity to Pimephales promelas (96 hrs. of exposure)
920
Daphnia 48h LC50
Acute toxicity to Daphnia magna (48 hrs. of exposure)
2124
Tetrahymena 48h GC50
Acute toxicity to Tetrahymena pyriformis (48 hrs. of exposure)
1898
Algae 72h EC50
Acute toxicity to various algae (72 hrs. of exposure)
1377
Bio Concentration Factor
Ratio of concentration of contaminant in organism to surrounding
water
563
Ready Biodegradability
Aerobic biodegradation potential of a chemical substance within
28 days, as per OECD Test 301
1443
Soil Adsorption
The organic carbon-sorption coefficient (Koc)
651
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Ecotoxicity refers to the adverse impact of chemicals on the natural environment, including plants, animals, and microorganisms. It involves effects on population growth, reproduction, and overall health of organisms, as well as the consequences on ecosystems and the benefits they provide. The ecotoxicity of a chemical can be influenced by its physical and chemical characteristics, its ability to persist in the environment and its capacity to bioaccumulate.
Physicochemical Properties
Evaluate critical components of a chemicals Physchem characteristics
LogP
Octanol-water partition coefficient
12645
Water Solubility
Water Solubility at 25°C
3800
Vapor Pressure
Vapor Pressure at 25°C
1829
Boiling Point
Boiling Points of organic compounds
4890
View Full Data Sheet ↓
Intrinsic physical and chemical characteristics, such as appearance, boiling point, density, volatility, water solubility, and flammability, are known as physicochemical properties of a substance.
Incorporating information about a compound's physicochemical properties into a QSAR model can enhance the model's ability in predicting the compound's toxicity. This is because these properties influence the compound's interactions with other molecules and its ability to enter and exit cells, which ultimately impacts its toxicity. As a result, these properties are commonly used as descriptors in modeling ecotoxicity, ADME properties, and other toxic properties.
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