Linear solvation energy relationships: Rules of thumb' for estimation of variable values

Journal Article · Tue Oct 01 00:00:00 EDT 1991 · Environmental Science and Technology; (United States)

DOI:https://doi.org/10.1021/es00022a012· OSTI ID:5219762

Hickey, J P; Passino-Reader, D R ^[1]

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1. Fish and Wildlife Service, Ann Arbor, MI (United States)

For the linear solvation energy relationship (LSER), values are listed for each of the variables (V{sub i}/100, {pi}{sup *}, {beta}{sub m}, {alpha}{sub m}) for fundamental organic structures and functional groups. The authors 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 presents 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.

• OSTI ID: 5219762
• Journal Information: Environmental Science and Technology; (United States), Vol. 25:10; ISSN 0013-936X
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
CHEMICAL EFFLUENTS
SOLVATION
STRUCTURE-ACTIVITY RELATIONSHIPS
PREDICTION EQUATIONS
ENERGY
SOLUTES
SOLVENTS
TOXICITY
CHEMICAL WASTES
EQUATIONS
NONRADIOACTIVE WASTES
WASTES
540210* - Environment
Terrestrial- Basic Studies- (1990-)
540310 - Environment
Aquatic- Basic Studies- (1990-)