Solubility is as a key chemical and physical property. Solubility prediction methods are applied in diverse fields including preparation synthesis and modifications of materials. To overcome the shortcomings of existing solubility prediction methods, taking the mass transfer of two-phase system as an example, a solubility prediction model based on the diffusion theory and hybrid artificial intelligence method was proposed in this paper. An improved double-population chaotic accelerated particle swarm optimization (APSO) algorithm combined diffusion theory was developed according to the particle evolution utilizing diffusion energy. The developed algorithm was applied in the training of parameters of the radial basis function artificial neural network and then a model for predicting solubility was developed. The experimental results of supercritical carbon dioxide solubility in 8 polymers were consistent with the predicted values by the model, indicating the high prediction accuracy. The average relative deviation, squared correlation coefficient, and root mean square error were respectively 0.0036, 0.9970, and 0.0152, displaying its higher comprehensive performance. The model may also be applied in other physicochemical fields. (C) 2020 Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.