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Formulation and Delivery - Chemical

(W1130-06-37) Data-Driven Formulation of Solid Oral Dosage Forms: Computational Modeling to Experimental Validation Using ZoomLabTM

Wednesday, November 12, 2025
11:30 AM - 12:30 PM CT
Purpose: The development of robust tablet formulations is predominantly based on extensive trial-and-error experimentation. This results in high failure rates during scale-up due to unforeseen compressibility, flowability, and material compatibility challenges. Identifying suitable excipients and achieving target performance attributes can be predicted using an AI-powered predictive software that allows for a rational, data-driven selection of excipients and compositions, ultimately streamlining the development process. In this study, ZoomLabTM, an algorithm-driven digital platform developed by BASF, was leveraged to systematically design directly compressible immediate-release (IR) tablets by using different excipients to enhance formulation efficiency. Ibuprofen was selected as the model drug due to its high dose requirements, challenges in flowability and compressibility, and its relevance in oral dosage form. The primary aim was to evaluate the feasibility of the platform, and its ability to predict viable, manufacturable tablet compositions and to validate using experimental data.  

Methods: ZoomLabTM was used to develop Ibuprofen IR tablets. The software algorithm accounted for the physicochemical properties of the drug, including particle size, solubility, flow properties, and compressibility index. Multiple co-processed excipients were evaluated for their direct compression (DC) suitability. Based on predicted processability scores (Table 1) generated by ZoomLabTM, 5 co-processed excipients, i.e., FlowLac® 90, MicroceLac® 100, CombiLac®, Kollitab™ DC 87L, and Ludipress®, were identified as suitable candidates for direct compression with a 40% drug load. To validate the feasibility of the software simulation, all the tablet compositions were prepared using DC method. A Carver hand press was used to compress the tablets with a compression pressure of 2800-3200 lbs., using a 13 mm cup-shaped punch. The granule flow properties were assessed using angle of repose, bulk and tapped density. The tablets were further characterized for drug content, hardness, thickness, friability, disintegration, Differential scanning calorimetry (DSC), X-ray diffraction (XRD) patterns, and Dissolution studies. 

Results: All the five tablet compositions were successfully prepared using DC method. The granule flow properties indicated acceptable flow, with angle of repose (21.8°-35.5°), Hausner ratio (1.14-1.25) and Carr’s index (12.1%-20%). Drug content across all the compositions (97.7%-107.2%) was within the USP range, indicating uniform API distribution (Fig. 1). DSC thermograms and XRD spectra demonstrated no significant drug-excipient interaction (Fig. 2). The hardness was observed within the range of 71.8±7.4 to 95.5±7.9N, well within the USP benchmark of up to 98.1N (Fig. 1). The friability for 2 tablet compositions, i.e., Kollitab DC 87L and CombiLac was < 1%, acceptable as per USP, while others were in the range of 1.33% to 1.48%, not acceptable as per USP guidelines (Fig. 1). The disintegration time ranged from 90±5.5 to 176.7±4.1s. A summary of all tablet characterization parameters and evaluation results is presented in Fig. 1. As can be seen from Fig. 3, the dissolution of 2 optimized tablet compositions using the USP Type II apparatus, revealed performed profile of all the tablet compositions (Kollitab DC 87L, and CombiLac) revealed a near-complete drug release from Kollitab DC 87L composition, with >85% (91.1±2.7%) release within 45 mins, complying with USP guidelines for IR tablets. CombiLac tablets only demonstrated 41.4±13.4% release within 45 mins, hence failing the immediate release USP benchmarking.  

Conclusion: This study demonstrates the feasibility of ZoomLabTM in the design and development of high-drug loading Ibuprofen IR tablets. All five excipient-based compositions were successfully formulated using DC method and evaluated for performance feasibility. As predicted by the software, most of the tablet compositions exhibited acceptable flow properties and compressibility parameters. Amongst all the evaluated tablet compositions, the Kollitab DC 87 L-based tablet exhibited optimal performance, including hardness, disintegration, friability, and granule flow properties. Based on its dissolution profile and compliance with USP guidelines, it was further selected for comparative evaluation against a marketed Ibuprofen IR tablet. This study highlights the feasibility of ZoomLabTM platform in predicting optimal formulation design and parameters based on a drug’s physicochemical properties and desired performance outcomes. This comparison will help establish the feasibility of a software-predicted formulation to match commercial product performance. In a nutshell, this study highlights the practical application of AI-driven formulation platforms to accelerate rational drug product development. 

Acknowledgements: The present work was supported by research funds provided to VG by College of Pharmacy and Health Sciences (CPHS), St. John’s University. SC was supported by teaching assistantship from CPHS, Dept. of Pharmaceutical Sciences, St. John’s University. All authors declare no conflict of interest in this work.


Figure 1. Characterization properties of all tablet compositions *not an USP benchmark



Figure 2. Solid state characterization of all excipients and DC mix of Kollitab DC 87 L-based Ibuprofen IR tablet
A) XRD spectra B) DSC thermograms



Figure 3. Dissolution profile of Kollitab DC 87 L and CombiLac–based Ibuprofen tablets