Conceptual Segment Model for Accurate Solubility Prediction
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Solution Overview
Problem
Current methods for modeling physical properties of chemical mixtures, especially for pharmaceutical applications, are inadequate due to limitations in existing solubility estimation techniques, such as the Hansen and UNIFAC models, which struggle with large complex molecules and electrolytes, resulting in inaccurate predictions and lack of predictive capability.
Innovation Solution
The development of a new method using conceptual segments to model physical properties, including the NRTL-SAC and eNRTL-SAC models, which assign molecular descriptors based on interaction characteristics and compute activity coefficients to accurately predict solubility and phase behavior in chemical mixtures, particularly for pharmaceutical compounds and electrolytes.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If traditional solubility estimation techniques (Hansen model, UNIFAC model) are used, then the modeling process is simple and follows empirical guides, but the prediction accuracy is inadequate for large complex molecules and electrolytes
Solution Approach 1:
The patent divides molecules into conceptual segments (e.g., hydrophobic segments, hydrophilic segments, polar segments) rather than treating them as whole units. This segmentation allows the model to capture local interaction characteristics of different molecular regions, significantly improving prediction accuracy for complex molecules and electrolytes while maintaining a systematic approach to modeling
Solution Approach 2:
The patent introduces new parameters (segment-based activity coefficients, conceptual segment interaction parameters) that fundamentally change how molecular interactions are characterized. By transitioning from traditional solubility parameters to segment-based parameters, the model achieves superior predictive capability for diverse chemical systems including pharmaceutical compounds and electrolytes
2Reliability
If solubility parameter models (regular solution theory, Hansen model) are used, then no binary parameters are needed and the model is easy to operate, but the model lacks predictive capability and follows only empirical guides
Solution Approach 1:
By segmenting molecules into conceptual units with defined interaction characteristics, the model gains predictive capability for systems where traditional models fail (electrolytes, large pharmaceutical molecules). The segmentation approach systematically accounts for local interactions that empirical models cannot predict
Solution Approach 2:
The patent introduces conceptual segments as intermediary entities that mediate between molecular structure and macroscopic phase behavior. These segments serve as the connecting layer that translates molecular characteristics into predictable phase equilibrium properties, enhancing reliability without requiring extensive binary parameters
3Measurement precision
If existing models are used for pharmaceutical applications, then the process is straightforward, but the models are inadequate for large complex molecules with molecular weight in the range of about 200-600 daltons
Solution Approach 1:
The conceptual segment approach naturally adapts to molecules of varying sizes and complexities. By representing molecules as assemblies of segments rather than treating them as monolithic units, the model achieves consistent predictive accuracy across different molecular weight ranges, from small molecules to large pharmaceutical compounds
Solution Approach 2:
The patent develops a universal segment-based framework that can handle diverse chemical systems including hydrocarbons, polar compounds, electrolytes, and large pharmaceutical molecules. The same conceptual segment methodology applies across all these systems, providing both accuracy and versatility
Data Source
AI summary
Method of conducting chromatography comprising controlling a retention time of one or more chemical species in a mixture by determining at least one conceptual segment of: a) the one or more chemical species, b) a mobile phase component, and c) a stationary phase component. The method further includes defining an identity and an equivalent number of each of the at least one conceptual segment.