The prediction of Henry's law constant: A QSPR from fundamental considerations

J C  Dearden; M T D  Cronin; J A  Sharra; C  Higgins; A B A  Boxall; C D  Watts

The prediction of Henry's law constant: A QSPR from fundamental considerations

J C Dearden, M T D Cronin, J A Sharra, C Higgins, A B A Boxall, C D Watts

Environment and Geography

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.

Original language	English
Title of host publication	QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -
Editors	F Chen, G Schuurmann
Place of Publication	PENSACOLA
Publisher	SETAC Press
Pages	135-142
Number of pages	8
Volume	VII
ISBN (Print)	1-880611-23-6
Publication status	Published - 1997

Cite this

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title = "The prediction of Henry's law constant: A QSPR from fundamental considerations",

abstract = "The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.",

author = "Dearden, {J C} and Cronin, {M T D} and Sharra, {J A} and C Higgins and Boxall, {A B A} and Watts, {C D}",

year = "1997",

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volume = "VII",

pages = "135--142",

editor = "F Chen and G Schuurmann",

booktitle = "QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -",

publisher = "SETAC Press",

address = "United States",

}

The prediction of Henry's law constant : A QSPR from fundamental considerations. / Dearden, J C ; Cronin, M T D ; Sharra, J A et al.

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -. ed. / F Chen; G Schuurmann. Vol. VII PENSACOLA : SETAC Press, 1997. p. 135-142.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - The prediction of Henry's law constant

T2 - A QSPR from fundamental considerations

AU - Dearden, J C

AU - Cronin, M T D

AU - Sharra, J A

AU - Higgins, C

AU - Boxall, A B A

AU - Watts, C D

PY - 1997

Y1 - 1997

N2 - The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.

AB - The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.

M3 - Conference contribution

SN - 1-880611-23-6

VL - VII

SP - 135

EP - 142

BT - QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -

A2 - Chen, F

A2 - Schuurmann, G

PB - SETAC Press

CY - PENSACOLA

ER -