Is there a way to calculate theoretical saturation point between 2 materials?

For example, let's say I want to determine solubility of vitamin A in water, or vitamin B in olive oil, or vitamin D in milk. In these examples, if I know the molecular structure of the vitamins and the various liquids, can I figure out at what point saturation will be reached?

To be clear: If there's a way, I want to learn how to calculate these theoretical saturation values. I don't want to just get them from a table somewhere.