Prediction of C60Solubilities from Solvent Molecular Structures

Stephen M. Danauskas, Peter C. Jurs
2001 Journal of chemical information and computer sciences  
Models predicting fullerene solubility in 96 solvents at 298 K were developed using multiple linear regression and feed-forward computational neural networks (CNN). The data set consisted of a diverse set of solvents with solubilities ranging from -3.00 to 2.12 log (solubility) where solubility ) (1 × 10 4 )(mole fraction of C 60 in saturated solution). Each solvent was represented by calculated molecular structure descriptors. A pool of the best linear models, as determined by rms error, was
more » ... veloped, and a CNN model was developed for each of the linear models. The best CNN model was chosen based on the lowest value of a specified cost function and had an architecture of 9-3-1. The 76-compound training set for this model had a rootmean-square error of 0.255 log solubility units, while the 10-compound cross-validation set had an rms error of 0.253. The 10-compound external prediction set had an rms error of 0.346 log solubility units.
doi:10.1021/ci000140s pmid:11277731 fatcat:t6tyvaivvrfvdgcysdntlsumja