Linear solvation energy relationships: "rule of thumb" for estimation of variable values
Environmental Science & Technology
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By: James P. Hickey and Dora R. Passino-Reader
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Abstract
For the linear solvation energy relationship (LSER), values are listed for each of the variables (Vi/100, π*, &betam, αm) for fundamental organic structures and functional groups. We give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper present the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.
| Publication type | Article |
|---|---|
| Publication Subtype | Journal Article |
| Title | Linear solvation energy relationships: "rule of thumb" for estimation of variable values |
| Series title | Environmental Science & Technology |
| DOI | 10.1021/es00022a012 |
| Volume | 25 |
| Issue | 10 |
| Year Published | 1991 |
| Language | English |
| Publisher | ACS Publications |
| Publisher location | Washington, D.C. |
| Contributing office(s) | Great Lakes Science Center |
| Description | 8 p. |
| Larger Work Type | Article |
| Larger Work Subtype | Journal Article |
| Larger Work Title | Environmental Science and Technology |
| First page | 1753 |
| Last page | 1760 |
| Google Analytic Metrics | Metrics page |