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Simple Method of Calculating Octanol/Water Partition Coefficient.
Open accessAbstract
A simple method of calculating log P (partition coefficient in octanol/water) has been developed based on the quantitative structure-log P relationship for 1230 organic molecules having a wide variety of structures. The 1230 organic compounds investigated included general aliphatic, aromatic, and heterocyclic molecules together with various drugs and agrochemicals. The predictive structure-log P model obtained by multiple regression analysis involved only 13 parameters for hydrophobic atoms, hydrophilic atoms, their proximity effects, unsaturated bonds, amphoteric property, and several specific functionalities. A saturation effect was recognized in the parameters for hydrophobic and hydrophilic atoms, and unsaturated bonds. The structure-log P relationship was highly significant as the F-statistics=900.4. This simple method appears accurate enough for semiquantitative uses in structure-activity rating studies, especially for quantitative structure-activity relationship in toxicity.
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Cited by
Daina, A., Michielin, O., & Zoete, V. (2017) · Scientific Reports · doi:10.1038/srep42717 · Cited by 18,367
Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(00)00129-0 · Cited by 18,139
Assessment of predictive models for estimating the acute aquatic toxicity of organic chemicals
Melnikov, F., Kostal, J., Voutchkova-Kostal, A., Zimmerman, J. B., & T. Anastas, P. (2016) · Green Chemistry · doi:10.1039/c6gc00720a · Cited by 158
Paterson, S., Alonso-Pintre, L., Morato-López, E., González de la Fuente, S., Gómez-Cortés, P., & Hernández-Ledesma, B. (2025) · Foods · doi:10.3390/foods14020252 · Cited by 20
Metadata
- Authors
- MORIGUCHI, I., HIRONO, S., LIU, Q., NAKAGOME, I., & MATSUSHITA, Y.
- Venue
- Chemical and Pharmaceutical Bulletin
- Publisher
- Pharmaceutical Society of Japan
- Published
- 1992
- Volume
- 40
- Issue
- 1
- Pages
- 127-130
- ISSN
- 0009-2363 (ISSN-L)
- 1347-5223
- OpenAlex
- W2313968233
- Cited by
- 535
- References
- 0
- FWCI
- 3.26
- Type
- journal article
- Language
- en
- Open access
- bronze
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