Molecular Modeling and Prediction of Bioactivity pp 273-274 | Cite as
QSPR Prediction of Henry’s Law Constant: Improved Correlation with New Parameters
Chapter
Abstract
Henry’s law constant (H) is the air-water partition coefficient, and as such is important in modelling the environmental distribution of chemicals. Several quantitative structure-property relationship (QSPR) studies have been made of Henry’s law constant; we recently (Dearden et al., 1997) developed such a QSPR for 294 diverse compounds from a consideration of the fundamental processes occurring during air-water partitioning, and using only calculated parameters: where: HBN = total number of hydrogen (H) bonds that a molecule can form with water; HBI = sum of indicator variables for H-bond donation and acceptance; ∆MR = excess molar refractivity; log P = calculated logarithm of octanol-water partition coefficient; MR = calculated molar refractivity; BIdw = Bonchev index; and \({}^4X_p^v\) = 4th order valence-corrected path molecular connectivity.
$$\begin{array}{*{20}{c}}
{\log H = - 0.294H{B_N} - 0.957H{B_I} - 1.86\Delta MR + 0.998\log P - 1.11MR} \\
{ + 0.356B{I_{dw}}/100 + {{0.229}^4}X_p^v + 0.579} \\
{\begin{array}{*{20}{c}}
{n = 294}&{{r^2}\left( {adj} \right) = 0.874}&{s = 0.769}&{F = 292.5}
\end{array}}
\end{array}$$
(1)
Keywords
Conformational Entropy Molecular Connectivity Hydrogen Bond Strength Molar Refractivity Environmental Distribution
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
References
- Dearden, J.C., Cronin, M.T.D., Sharrs, J.A., Higgins, C., Boxall, A.B.A., and Watts, C.D., 1997, The prediction of Henry’s law constant: a QSPR from fundamental considerations, in: Quantitative Structure Activity Relationships in Environmental Sciences–U I, F. Chen and G. Schuurmann, eds., SETAC Press, Pensacola, FL, pp. 135–142.Google Scholar
- Meylan, W.M. and Howard, P.H., 1992, Henry’s law constant program manual, Lewis Publishers, Boca Raton, FL.Google Scholar
- Raevsky, O.A., 1997, Hydrogen bond strength estimation by means of the HYBOT program package, in: Computer Assisted Lead Finding and Optimization, H. van de Waterbeemd, B. Testa and G. Folkers, eds., Wiley-VCH, Weinheim, pp. 369–378.Google Scholar
Copyright information
© Springer Science+Business Media New York 2000