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.
Suggested Citation
Luehrs, D.C., Hickey, J.P., Godbole, K.A., and Rogers, T.N., 1998, Estimation of octanol/water partition coefficients using LSER parameters: Advances in Environmental Research, v. 2, no. 2, p. 181-185.
| 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 |