Abstract
This study compares the solubility predictions of the two parameter general solubility equation (GSE) of Jain and Yalkowsky with the 171 parameter Klopman group contribution approach. Melting points and partition coefficients were obtained for each of the compounds from Klopman's test set. Using these two variables, the solubility of each compound was calculated by the GSE and compared to the values predicted by Klopman. Both methods give reasonable solubility predictions. The data of Klopman produced an average absolute error (AAE) of 0.71 and a root-mean-square error (RMSE) of 0.86, while the GSE had an AAE of 0.64 and a RMSE of 0.92.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1531-1534 |
| Number of pages | 4 |
| Journal | Journal of Chemical Information and Computer Sciences |
| Volume | 41 |
| Issue number | 6 |
| DOIs | |
| State | Published - 2001 |
ASJC Scopus subject areas
- General Chemistry
- Information Systems
- Computer Science Applications
- Computational Theory and Mathematics