The COSMO-RS method was used for calculation of blood-brain partition coefficients based on sigma-moments. These five sigma moments are: surface area of the solute, the negative of the total charge, another noment corresponds to the negative of the electrostatic interaction energy of the solute with a dielectric continuum, and the third-order moment does not have a simple interpretation plus acceptor and donor moments.

The calculation and interpretation of large descriptor datasets can be avoided and the quantum chemical definition of the sigma-moments is applicable to almost all kinds of organic compounds. A minor disadvantage is the computational time for new compounds which includes quantum mechanical calculations (10 min per compound), however this can be diminished by using compute clusters or COSMOfrag a precalculated dataset of sigma-profiles).