Prediction of Henry's Law Constants by a Quantitative Structure Property Relationship and Neural Networks

Multiple linear regression analysis and neural networks were employed to develop predictive models for Henry's law constants (HLCs) for organic compounds of environmental concern in pure water at 25 °C, using a set of quantitative structure property relationship (QSPR)-based descriptors to encode various molecular structural features. Two estimation models were developed from a set of 303 compounds using 10 and 12 descriptors, one of these models using two descriptors to account for hydrogen-bonding characteristics explicitly; these were validated subsequently on an external set of 54 compounds. For each model, a linear regression and neural network version was prepared. The standard errors of the linear regression models for the training data set were 0.262 and 0.488 log(H cc ) units, while those of the neural network analogues were lower at 0.202 and 0.224, respectively; the linear regression models explained 98.3% and 94.3% of the variance in the development data, respectively, the neural network models giving similar quality results of 99% and 98.3%, respectively. The various descriptors used describe connectivity, charge distribution, charged surface area, hydrogen-bonding characteristics, and group influences on HLC values.