05 August 2020
PetroTox in KNIME

Our team of developers spend most of their time working on Active Steward. But did you know, they also work on other development projects too?

Over the last few years, Borja Serrano (Active Steward Development Manager) has been working with industry body Concawe to upgrade their PetroRisk and PetroTox models. The models perform hazard assessment for petrochemicals based on substance composition. I spoke a little to Borja about the experience and challenges of updating an important industry model.

Tell us a little bit about the changes?

PetroTox KNIME is an implementation of the PetroTox system in the KNIME framework (https://www.knime.com/). It implements the model from the original PetroTox v3.06 Excel spreadsheet (with some bugs fixed) and provides equivalent results. There are new features such as the ability to run the model with several input files at once, the possibility to select just some classes for the calculation and the chance to select the way the PNEC (HC5 calculation) is calculated. It has also been tested to allow a library of thousands of substances which was not allowed with the old spreadsheet version of the system.

What are the benefits of upgrading from Excel?

KNIME provides a more visual, traceable, and extendable environment for the implementation of the PetroTox model. All data processed by KNIME is visible at every step of the calculation. This makes it easy to:

  • Explain the model details to regulators and auditors
  • Analyse intermediary data
  • Validate the model
  • Debug results

There are many different integrations in KNIME, such as database connectors, molecular viewers, export formats, and more. This makes the PetroTox workflow a tool that can easily be modified to fit into a wide range of more complex business processes. The workflow can be easily adjusted to add more visualisations, charts, or reports depending on the user’s needs.

Can you give us an insight into the development process?

Our previous experience and expertise with Java gave us a big advantage. KNIME can be used without any programming skills, however Java is the underlying language of KNIME (and language we use for Active Steward). We built upon existing KNIME functionality by inserting Java pieces of code inside the workflow. This allowed us to customise the model more closely to our client’s needs, with things like popups and more detailed, customised reporting.

The new PetroTox v4.0 package is available for download free-of-charge as .zip archive at https://www.concawe.eu/reach/petrotox/. If you are interested in hearing more about Active Steward or our development work, please get in touch.

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