Applicability evaluation of AspenONE and Dynochem for solubility modeling in the pharmaceutical industry

Abstract

Janssen Pharmaceutica produces a large amount of active pharmaceutical ingredients at their plant in Geel. Solubility of these components plays an important role in reaction and in separation steps, as extraction and crystallization as it determines the efficiency and the purity. Solubilities depend on the used solvents meaning that often additional data are required if the process changes or for new processes. To obtain these solubility data samples are usually sent to a laboratory, which is a time consuming and cost increasing activity. Therefore, predictions of solubility data by software packages AspenONE and Dynochem, which are based on thermodynamic models, are investigated. The goal of this thesis is to select the most appropriate models for prediction of gas-liquid, liquid-liquid and solid-liquid solubilities and to compare the obtained data with experimental data in order to determine the most suitable model for a specific system. Experimental data are collected from literature and from available data within Janssen. In Aspen Plus the predictions for gas-liquid and liquid-liquid systems deliver good results with an average deviation of ±6% between experimental and simulated data. However, the required model parameters must be available in the desired temperature range. Solid-liquid predictions could not be produced with Aspen due to several errors but Dynochem provides here a good estimation with an average deviation of ±5%. The gas-liquid and liquid-liquid systems however are not extensively supported in Dynochem