Published May 1, 2023
| Version v1
Dataset
Open
Toluene/Water Partition Coefficient Database
Creators
- 1. CBio3 Laboratory, School of Chemistry, UCR
- 2. Universitat de Barcelona
- 3. Pion Inc.
Description
In recent years the use of partition systems other than the widely used biphasic n-octanol/water has received increased attention to gain insight into the molecular features that dictate the lipophilicity of compounds. Thus, the difference between n-octanol/water and toluene/water partition coefficients has proven to be a valuable descriptor to study the propensity of molecules to form intramolecular hydrogen bonds and exhibit chameleon-like properties that modulate solubility and permeability. In this context, a dataset of 252 unique molecules with experimentally determined toluene/water partition coefficient is deposited here.
Notes
Files
DatabaseTol_feb23.csv
Files
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Additional details
References
- 24. R. Ruiz, W. J. Zamora, C. Ràfols and E. Bosch, Eur. J. Pharm. Sci., 2022, 168, 106066.
- 28. G. Ermondi, A. Visconti, R. Esposito and G. Caron, Eur. J. Pharm. Sci, 2014, 53, 50–54.
- 50. S. Tshepelevitsh, K. Hernits, J. Jenčo, J. M. Hawkins, K. Muteki, P. Solich and I. Leito, ACS Omega, 2017, 2, 7772–7776.
- Zamora Ramírez WJ, Viayna A, Pinheiro S, Curutchet C, Bisbal L, Ruiz R, et al. Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models. ChemRxiv. Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed.