Prediction of the diffusion rate of aromatic and heteroaromatic compounds in polydimethylsiloxane membranes

Two methods were developed using multiple linear regression for the prediction of the steady-state diffusion rate of 108 aromatic and heteroaromatic compounds in polydimethylsiloxane membrane material. The first method correlated the flux with physico-chemical parameters representing the hydrophobic, steric and electronic characteristics of the substituents on the penetrants. The best models included the cyclohexane hydrophobic fragmental constant, molar refractivity, Hammett's electronic constant, melting point and solubility predictor variables. Adding an indicator variable for intramolecular hydrogen-bonding, further improved the prediction.;The second method utilized a fragmental approach. The substituents of the aromatic and heteroaromatic compounds were fragmented into functional groups such as COOH(carboxylic acid), COO(ester), CO(ketone), O(ether), NO...