thumbnail

Linear solvation energy relationships: "rule of thumb" for estimation of variable values

Environmental Science and Technology

Abstract has subscript/superscript to be fixed
By:
,
DOI: 10.1021/es00022a012

Links

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.

Additional Publication Details

Publication type:
Article
Publication Subtype:
Journal Article
Title:
Linear solvation energy relationships: "rule of thumb" for estimation of variable values
Series title:
Environmental Science and 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
Number of Pages:
7