Components of chiral vector, experimental and calculated values of water solubility, and octanol water partition coefficient for CNT under consideration. Calculations have been carried out by formulas obtained with set-1 in role of the training set.
|
No. |
n |
m |
LogSexpr |
LogScalc |
LogPexpr |
LogPcalc |
|
1 * |
9 |
0 |
-36.6 |
-36.6716 |
29.8 |
30.0134 |
|
2 |
10 |
0 |
-40.1 |
-40.1791 |
34.0 |
33.7837 |
|
3 * |
11 |
0 |
-43.6 |
-43.6866 |
37.9 |
37.5540 |
|
4 * |
12 |
0 |
-47.1 |
-47.1941 |
41.7 |
41.3243 |
|
5* |
13 |
0 |
-50.7 |
-50.7016 |
45.4 |
45.0946 |
|
6 |
14 |
0 |
-54.2 |
-54.2091 |
49.1 |
48.8649 |
|
7 |
15 |
0 |
-57.7 |
-57.7166 |
52.7 |
52.6352 |
|
8 * |
16 |
0 |
-61.3 |
-61.2241 |
56.3 |
56.4055 |
|
9 |
17 |
0 |
-64.8 |
-64.7316 |
59.8 |
60.1758 |
|
10* |
18 |
0 |
-68.4 |
-68.2391 |
63.6 |
63.9461 |
|
11 |
5 |
5 |
-40.7 |
-40.6121 |
32.3 |
32.9327 |
|
12* |
6 |
6 |
-47.8 |
-47.7137 |
40.5 |
40.3031 |
|
13 |
7 |
7 |
-54.8 |
-54.8153 |
48.1 |
47.6735 |
|
14 |
8 |
8 |
-61.9 |
-61.9169 |
55.3 |
55.0439 |
|
15* |
9 |
9 |
-69.0 |
-69.0185 |
62.5 |
62.4143 |
|
16 |
10 |
10 |
-76.1 |
-76.1201 |
69.6 |
69.7847 |
|
* CNTs of the test set.
The data was taken from
F. Torrens, Partition of solvents and co-solvents of nanotubes: Proteins and cyclopyranoses,
in: Frontiers in Drug Design and Discovery I, Eds. G. W.Caldwell, Atta-ur-Rahman and B. A. Springer, Bentham, Hilversum (Holland),
2005, 231-266.
The study was published in paper:
