Prediction of octanol-water partition coefficients using a group contribution solvation model

被引:0
|
作者
Lin, Shiang-Tai [1 ]
Sandler, Stanley I. [1 ]
机构
[1] Ctr. for Molec. and Eng. Thermodyn., Department of Chemical Engineering, University of Delaware, Newark, DE 19716, United States
来源
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
页码:4081 / 4091
相关论文
共 50 条
  • [1] Prediction of octanol-water partition coefficients using a group contribution solvation model
    Lin, ST
    Sandler, SI
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 1999, 38 (10) : 4081 - 4091
  • [2] Prediction of octanol-water partition coefficients, Henry coefficients and water solubilities using UNIFAC
    Wienke, G.
    Gmehling, J.
    Toxicological and Environmental Chemistry, 1998, 65 (1-4): : 57 - 86
  • [3] Empirical prediction of peptide octanol-water partition coefficients
    Hattotuwagama, Channa K.
    Flower, Darren R.
    BIOINFORMATION, 2006, 1 (07) : 257 - 259
  • [4] Prediction of octanol-water partition coefficients for alkyl-PAHs based on the solvation free energy
    Li, W. R.
    Song, G. B.
    Ding, G. H.
    Gao, H.
    6TH INTERNATIONAL CONFERENCE ON WATER RESOURCE AND ENVIRONMENT, 2020, 612
  • [5] Octanol-Water Partition Coefficients of Fluorinated Drug Molecules with Continuum Solvation Models
    Patel, Chandan
    Roy, Dipankar
    JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (26): : 4185 - 4190
  • [6] Estimation of octanol-water partition coefficients of PCBs based on the solvation free energy
    Li, Wanran
    Song, Guobin
    Zhang, Jing
    Song, Jianwei
    Wang, Haonan
    Shi, Yawei
    Ding, Guanghui
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2021, 1202
  • [7] Prediction of octanol-water partition coefficients of organic chemicals by QSAR models
    Noorizadeh, Hadi
    Sajjadifar, Sami
    Farmany, Abbas
    Sobhanardakani, S.
    TOXICOLOGICAL AND ENVIRONMENTAL CHEMISTRY, 2013, 95 (08): : 1267 - 1278
  • [8] Application of group contribution models to the calculation of the octanol-water partition coefficient
    Derawi, SO
    Kontogeorgis, GM
    Stenby, EH
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2001, 40 (01) : 434 - 443
  • [9] Multipole corrections to account for structure and proximity effects in group contribution methods: Octanol-water partition coefficients
    Lin, ST
    Sandler, SI
    JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (30): : 7099 - 7105
  • [10] ATOM FRAGMENT CONTRIBUTION METHOD FOR ESTIMATING OCTANOL-WATER PARTITION-COEFFICIENTS
    MEYLAN, WM
    HOWARD, PH
    JOURNAL OF PHARMACEUTICAL SCIENCES, 1995, 84 (01) : 83 - 92