Determination of Diffusion Coefficient of Organic Compounds in Water Using a Simple Molecular-Based Method

In this study, a new simple three-parameter equation
is presented
for calculation/prediction of the diffusion coefficient of nonelectrolyte
organic compounds in water at infinite dilution. The model variables
include three molecular-based descriptors. The model is developed
using the genetic function approximation (GFA) method. The GFA is
applied to select the parameters of the model from more than 3000
molecular-based parameters. To propose a comprehensive and predictive
model, 4728 pure chemical compounds are investigated. Furthermore,
several statistical methods are implemented to evaluate the predictive
power of the model. The root-mean-square of error and the average
relative deviation of the model are approximately equal to 3.13 ×
10–6 cm2·s–1 and
3.6%.