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Table 4 Calculated molecular descriptors and goodness-of-correlation of derived hydrophobicity descriptor (φ o ) with calculated molecular descriptors.

From: Engineering and validation of a novel lipid thin film for biomembrane modeling in lipophilicity determination of drugs and xenobiotics

S/No Theoretical molecular descriptors/Model compounds Coefficient of determination (R2) in correlation of φ o with calculated descriptors
   ADBA NPX NBT HF LP ODS LO
1. Refractive index 1.719 1.608 1.575 1.562 0.720 0.980 0.577
2. Surface tension(dyne/cm) 101.6 47.4 39.8 44.6 0.505 0.869 0.360
3. Density (g/cm3) 1.775 1.197 1.084 1.25 0.398 0.766 0.267
4. Polarizability (10-24 cm3) 20.02 26.37 27.59 51.42 0.747 0.608 0.723
5. Parachor (cm3) 406.2 504.6 529 1033.1 0.721 0.557 0.709
6. Molar refractivity (cm3) 50.51 66.52 69.61 129.7 0.747 0.608 0.723
7. Molar volume (cm3) 127.9 192.2 210.5 399.7 0.791 0.672 0.757
Experimental data
1. Log P*(octanol/water) -1.50 3.18 3.27 3.25 0.468 0.852 0.32
2. a φ o LP -0.081 0.11 0.70 1.03 - - -
b. φ o LO -0.073 -0.073 0.66 1.03 - - -
c. φ o ODS -0.073 0.6 0.89 1.09 - - -
  1. * Log P values were taken from literature