AGROCHEMICALS integration, model interpretation, and experimental planning. This collaborative support model was a key enabler of the platform’ s effective integration into Stepan’ s formulation workflow.
The models( Figure 1) were used to predict formulation performance and, critically, to estimate uncertainty associated with those predictions. This enabled the team to prioritise the experimental iterations that were most likely to either meet target properties or significantly improve the model’ s understanding of the formulation space.
By expanding beyond a small set of familiar surfactants, the platform facilitated the systematic exploration of a much broader range of candidate blends. This approach allowed formulation hypotheses to be evaluated more efficiently than through conventional trial and error experimentation alone.
Reducing development time
Within approximately two weeks of model development, the platform was generating formulation suggestions suitable for laboratory validation. For the petroleum-derived oil system, a production-ready emulsifier solution was achieved after just two experimental iterations.
The vegetable-based oil formulation presented a bigger challenge and had previously been deprioritised due to its complexity. Using the cheminformatics-guided approach, a viable formulation was achieved after approximately 20 experimental cycles. Whilst it was more demanding than the petroleum-based system, this still represented a significant reduction in development time compared with historical experience.
Overall, both formulations were developed within about six months. Based on prior projects of similar scope, this corresponds to an estimated reduction of around 50 % in development time.
A key aspect of the project was the way in which the Citrine platform supported scientific decisionmaking rather than automating it. Model predictions and uncertainty estimates were used to guide experimental prioritisation, but formulation decisions remained grounded in laboratory validation and expert interpretation.
Each experimental cycle either enhanced emulsification performance or generated valuable data to refine future models. This approach minimised unproductive experiments and prioritised efforts with the highest learning potential, especially for complex emulsifier systems affected by non-linear component interactions and oil chemistries.
Emulsion stability evaluations of oil adjuvant dilutions
Building longerterm capability
Beyond the immediate development of two emulsifier solutions, the project contributed to broader capability building within Stepan’ s agrochemical R & D activities. The Citrine platform is now being applied to additional formulation challenges, including emulsifiable concentrates and particle-based suspension systems.
As new experimental data are generated, they are incorporated into the existing data foundation, enabling continuous improvement of predictive performance across projects. This cumulative approach supports knowledge transfer within the organisation and provides an additional resource for both experienced formulators and those developing their formulation expertise.
We are also evaluating the use of cheminformatics-guided approaches to identify alternative ingredients when regulatory changes affect
raw material availability, supporting faster and more informed reformulation decisions.
Formulation simplification
Although the development of a single universal emulsifier remains an aspirational goal, this work demonstrates that meaningful progress can be achieved through a combination of formulation expertise and cheminformatics-enabled experimentation.
By reducing the complex problem to two flexible, production-ready emulsifier solutions, Stepan has improved development efficiency while maintaining high performance standards. The project illustrates how cheminformatics platforms can play a valuable role in accelerating agrochemical formulation development when integrated thoughtfully into established R & D workflows. ●
Kelly Buchek
MANAGER, AGRICULTURAL SOLUTIONS
STEPAN COMPANY k + 1 847 441 1423 J kbuchek @ stepan. com j www. stepan. com
MAY / JUN 2026 SPECCHEMONLINE. COM
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