Warnau, Judith published the artcileCOSMO-RS predictions of logP in the SAMPL7 blind challenge, Safety of n-Octanol, the main research area is small drug mol logP COSMO RS simulation; 1-Octanol–water partition coefficient; COSMO-RS; COSMOtherm; logP prediction.
Abstract: We applied the COSMO-RS method to predict the partition coeffecient logP between water and 1-octanol for 22 small drug like mols. within the framework of the SAMPL7 blind challenge. We carefully collected a set of thermodynamically meaningful microstates, including tautomeric forms of the neutral species, and calculated the logP using the current COSMOtherm implementation on the most accurate level. With this approach, COSMO-RS was ranked as the 6st most accurate method (Measured by the mean absolute error (MAE) of 0.57) over all 17 ranked submissions. We achieved a root mean square deviation (RMSD) of 0.78. The largest deviations from exptl. values are exhibited by five SAMPL mols. (SM), which seem to be shifted in most SAMPL7 contributions. In context with previous SAMPL challenges, COSMO-RS demonstrates a wide range of applicability and one of the best in class reliability and accuracy among the phys. methods.
Journal of Computer-Aided Molecular Design published new progress about Molecules (small). 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts