QSAR Flex spiral logo

A novel software tool for in silico risk assessment of chemicals

Licensing Options
InterfaceNitrosamine AssessmentsDatabase SupportBatch ProcessingPhysicochemical PropertiesReports

Easy to Use Interface

QSAR Flex interface with nitrosamine chemical test set

QSAR Flex is a novel software tool that provides high quality (Q)SAR models, databases, read-across modules and various tools for the application of novel computational approaches for risk assessment of chemical compounds and is especially suitable for complex toxicological end points, like nitrosamine carcinogenicity assessments.

Assess Carcinogenic Potency of Nitrosamines

- Nitrosamine carcinogenic risk assessment using novel analog search methods
- Physicochemical property prediction- LogP, water solubility, vapor pressure, etc.

Nitrosamine analog with supporting information

Database Support

Nitrosamine Carcinogenicity evaluations using QSAR Flex are supplemented and enhanced by a database of known carcinogens.
All data contains relevant long-term carcinogenesis bioassay data and derived rodent carcinogenicity TD50 values as a measure of carcinogenic potency.

Batch Processing for Analog based assessments

Nitrosamine batch test set
Query Nitrosamine with analog results

You can process thousands of query chemicals in matter of minutes using QSAR Flex. The program performs a local similarity analog search in relation to a data poor query chemicals to seek relevant carcinogenicity data. Browse the individual query chemical analog results by clicking the TD50 value cell inside the N-nitroso Carcinogenicity column.

Analyze Physicochemical properties

QSAR Flex physicochemical property modules will perform a database search or prediction for physicochemical properties, including logP and water solubility.

LogP Example resultWater Solubility example result

Extract Relevant Data for Reporting

Query chemical and analog sample report

QSAR Flex analog data can be exported to an Excel file. An easy to use wizard helps you in this regard. Both batch mode and single chemical results can be exported along with the calculated TD5o values and physicochemical descriptors.

Bioassay data including study duration and number of animals is available for both the query chemical and relevant analogs.

Supporting references within nitrosamine exported report
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