A leading project by: Clariant GmbH (Germany) – Subcategory: Digitalisation & Innovation
Clariant has developed an innovative digital platform aimed at facilitating the transition towards safer and more sustainable chemicals, without compromising on performance. This solution integrates data mining, data integration, and visualisation technologies into a Graphical User Interface (GUI), supporting the ideation and prioritisation of chemical alternatives while avoiding regrettable substitutions.
Safe and Sustainable-by-Design (SSbD) Principles
Incorporating SSbD principles early in product development is an effective method for identifying new and alternative chemical products while preventing regrettable substitutions. SSbD is aligned with European legislation, aiming to lead research and innovation by utilising the latest scientific advancements to achieve the highest standards of safety and sustainability.
Chemical Safety and Computational Toxicology
Chemical safety, which refers to the inherent hazardous properties of chemicals, is a key element of the SSbD concept and is typically the first step in SSbD assessment frameworks. Traditional regulatory toxicology testing for compliance purposes involves time-consuming and resource-heavy studies. However, chemical innovation projects allow greater flexibility by incorporating available data to drive decision-making early in the discovery process. Integrated computational toxicology approaches have proven effective in identifying and prioritising safer substances, reducing the need for regulatory animal testing on potentially regrettable substitutes, and refining such testing by minimising exposure to hazardous substances.
Digital Innovation and Graphical User Interface (GUI)
To support the discovery of innovative chemicals in line with SSbD principles and the 3R concept (Reduction, Replacement, and Refinement of Animal Testing), Clariant developed a digital approach that utilises data-driven hazard characterisation. This dynamic and modular approach involves multivariate data collection from public and commercial experimental databases, predictive tools, and data integration techniques, which are incorporated into a comprehensive chemical safety assessment.
The company also developed a user-friendly GUI to assist product developers and customers in selecting and developing safer chemicals with equal or improved performance characteristics. The development of the GUI required three key types of information: Chemical Profile, Performance Profile and Safety Profile.
Case Study: Industrial Solvents
To assess the feasibility of this approach, the company initially focused on industrial solvents as a case study. Solvents are a diverse group of chemicals used in numerous industrial applications, with a demand for cost-effective, sustainable, water-immiscible solvents that offer high solvency power, low phytotoxicity, and favourable toxicity and ecotoxicity profiles for certain crop formulations.
Objectives and Approach
The project’s objective was to create a digital GUI that could integrate and communicate complex performance, health, and environmental safety metrics, supporting product developers in the creation of safer industrial solvents. The approach included building a chemical library, calculating physico-chemical data, and integrating safety data from multiple sources.
Outcomes
The pilot study highlights the immense potential of computational toxicology in streamlining product development. The GUI enables the evaluation of the (eco)toxicity and physicochemical profiles of both existing chemicals and new, innovative structures. This data-driven method aids in selecting promising candidates that align with sustainable solvent design principles. By drawing on digital data repositories for available in vivo, in vitro, and in silico data sources and including computational predictions for a range of regulatory categories, the GUI predicts potential human health and environmental impacts, ensuring that a wide range of critical endpoints are thoroughly assessed.
Promising future uses
The Solvent Selector GUI is an intuitive tool designed to help product developers and customers identify greener, safer solvent alternatives. By employing advanced computational methods, integrated data analysis, and sophisticated visualisation tools, this project guides solvent development towards solutions that balance performance, safety, and environmental sustainability. With a user-friendly interface and detailed visualisations, the tool supports informed, sustainable decision-making while reducing development time, costs, and reliance on animal testing. As regulations evolve and consumer demand for environmentally responsible products increases, initiatives like the Solvent Selector GUI represent important progress in promoting sustainable innovation within the chemical industry.