### Abstract

The Solvation Free Energy Density (SPED) model, a solvation model proposed by No et al. was modified to give better solvation free energies of the molecules having high polarizable groups. The SPED at a point around the molecule was represented by a linear combination of four basis functions, the contribution from the cavitation free energy of a solvent, and a constant. As an application of the SPED model, the linear expansion coefficients of the Hydration Free Energy Density (HFED) and the 1-Octanol Free Energy Density (1-OFED) were determined. Both calculated hydration free energy and 1-octanol solvation free energy of selected 95 organic molecules agreed well with experimental values. The standard errors were 0.47 and 0.39 kcal/mol, respectively. 1-Octanol/water partition coefficients (P) of the molecules were calculated from the difference of the HFE and 1-OFE of the molecules. At the same time, the logP density (LPD) of a molecule was represented by the same basis functional form with the SPED model. The logP of a molecule can be obtained by the integration of the LPD of the molecule. The coefficients of the basis functions were determined by using experimental logP as constraints through an optimization procedure. Both logPs calculated from the free energy difference and from the LPD agreed well with the experimental data. The absolute mean errors were obtained as 0.34 and 0.32, respectively.

Original language | English |
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Pages (from-to) | 254-263 |

Number of pages | 10 |

Journal | Journal of Chemical Information and Modeling |

Volume | 45 |

Issue number | 2 |

DOIs | |

Publication status | Published - 2005 Mar 1 |

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### All Science Journal Classification (ASJC) codes

- Chemistry(all)
- Chemical Engineering(all)
- Computer Science Applications
- Library and Information Sciences

### Cite this

*Journal of Chemical Information and Modeling*,

*45*(2), 254-263. https://doi.org/10.1021/ci0498564

}

*Journal of Chemical Information and Modeling*, vol. 45, no. 2, pp. 254-263. https://doi.org/10.1021/ci0498564

**A partition coefficient calculation method with the SFED model.** / In, Youngyong; Chai, Han Ha; No, Kyoung Tai.

Research output: Contribution to journal › Article

TY - JOUR

T1 - A partition coefficient calculation method with the SFED model

AU - In, Youngyong

AU - Chai, Han Ha

AU - No, Kyoung Tai

PY - 2005/3/1

Y1 - 2005/3/1

N2 - The Solvation Free Energy Density (SPED) model, a solvation model proposed by No et al. was modified to give better solvation free energies of the molecules having high polarizable groups. The SPED at a point around the molecule was represented by a linear combination of four basis functions, the contribution from the cavitation free energy of a solvent, and a constant. As an application of the SPED model, the linear expansion coefficients of the Hydration Free Energy Density (HFED) and the 1-Octanol Free Energy Density (1-OFED) were determined. Both calculated hydration free energy and 1-octanol solvation free energy of selected 95 organic molecules agreed well with experimental values. The standard errors were 0.47 and 0.39 kcal/mol, respectively. 1-Octanol/water partition coefficients (P) of the molecules were calculated from the difference of the HFE and 1-OFE of the molecules. At the same time, the logP density (LPD) of a molecule was represented by the same basis functional form with the SPED model. The logP of a molecule can be obtained by the integration of the LPD of the molecule. The coefficients of the basis functions were determined by using experimental logP as constraints through an optimization procedure. Both logPs calculated from the free energy difference and from the LPD agreed well with the experimental data. The absolute mean errors were obtained as 0.34 and 0.32, respectively.

AB - The Solvation Free Energy Density (SPED) model, a solvation model proposed by No et al. was modified to give better solvation free energies of the molecules having high polarizable groups. The SPED at a point around the molecule was represented by a linear combination of four basis functions, the contribution from the cavitation free energy of a solvent, and a constant. As an application of the SPED model, the linear expansion coefficients of the Hydration Free Energy Density (HFED) and the 1-Octanol Free Energy Density (1-OFED) were determined. Both calculated hydration free energy and 1-octanol solvation free energy of selected 95 organic molecules agreed well with experimental values. The standard errors were 0.47 and 0.39 kcal/mol, respectively. 1-Octanol/water partition coefficients (P) of the molecules were calculated from the difference of the HFE and 1-OFE of the molecules. At the same time, the logP density (LPD) of a molecule was represented by the same basis functional form with the SPED model. The logP of a molecule can be obtained by the integration of the LPD of the molecule. The coefficients of the basis functions were determined by using experimental logP as constraints through an optimization procedure. Both logPs calculated from the free energy difference and from the LPD agreed well with the experimental data. The absolute mean errors were obtained as 0.34 and 0.32, respectively.

UR - http://www.scopus.com/inward/record.url?scp=18344371385&partnerID=8YFLogxK

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U2 - 10.1021/ci0498564

DO - 10.1021/ci0498564

M3 - Article

VL - 45

SP - 254

EP - 263

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 2

ER -