Estimation of octanol/water partition coefficients using LSER parameters
Advances in Environmental Research
By: Dean C. Luehrs, James P. Hickey, Kalpana A. Godbole, and Tony N. Rogers
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Abstract
The logarithms of octanol/water partition coefficients, logKow, were regressed against the linear solvation energy relationship (LSER) parameters for a training set of 981 diverse organic chemicals. The standard deviation for logKow was 0.49. The regression equation was then used to estimate logKow for a test of 146 chemicals which included pesticides and other diverse polyfunctional compounds. Thus the octanol/water partition coefficient may be estimated by LSER parameters without elaborate software but only moderate accuracy should be expected.
| Publication type | Article |
|---|---|
| Publication Subtype | Journal Article |
| Title | Estimation of octanol/water partition coefficients using LSER parameters |
| Series title | Advances in Environmental Research |
| Volume | 2 |
| Issue | 2 |
| Year Published | 1998 |
| Language | English |
| Publisher | Nelson & Commons Communications |
| Publisher location | Berkeley, CA |
| Contributing office(s) | Great Lakes Science Center |
| Description | 5 p. |
| Larger Work Type | Article |
| Larger Work Subtype | Journal Article |
| Larger Work Title | Advances in Environmental Research |
| First page | 181 |
| Last page | 185 |
| Google Analytic Metrics | Metrics page |