ID
|
CAS No.
|
Chemical Class
|
pEC3
|
RDS
Barrier
|
clogP
|
Predicted pEC3
|
Set
|
01 |
929253-05-4 |
Aliphatic aldehyde |
0.00 |
28.14 |
2.62 |
0.81 |
Train |
02 |
4903-09-7 |
Aromatic aldehyde |
0.00 |
29.63 |
2.13 |
0.74
(0.00)a |
Test |
03 |
100-52-7 |
Aromatic aldehyde |
0.00 |
30.06 |
1.69 |
0.84 |
Train |
04 |
34841-35-5 |
Aromatic Ketone |
0.00 |
29.55 |
2.84 |
0.48
(0.00)a |
Train |
05 |
13706-86-0 |
1,2 dione |
0.69 |
29.92 |
1.83 |
0.81 |
Train |
06 |
6668-24-2 |
1,3 dione |
0.78 |
25.07 |
2.30 |
1.46 |
Train |
07 |
2277-19-2 |
Aliphatic aldehyde |
0.80 |
26.47 |
2.62 |
1.09 |
Train |
08 |
1118-71-4 |
1,3 dione |
0.84 |
21.66 |
3.93 |
1.42 |
Test |
09 |
431-03-8 |
1,2 dione |
0.89 |
34.06 |
0.40 |
0.65 |
Train |
10 |
326-06-7 |
1,3 dione |
1.03 |
22.68 |
2.89 |
1.64 |
Test |
11 |
110-41-8 |
Aliphatic aldehyde |
1.27 |
27.19 |
4.42 |
0.27 |
Train |
12 |
93-53-8 |
Aliphatic aldehyde |
1.33 |
29.13 |
2.00 |
0.88 |
Train |
13 |
112-45-8 |
Aliphatic aldehyde/MA |
1.39 |
26.79 |
3.57 |
0.67 |
Train |
14 |
167998-73-4 |
1,3 dione |
1.42 |
20.67 |
3.81 |
1.63 |
Train |
15 |
122-78-1 |
Aliphatic aldehyde |
1.60 |
27.91 |
1.45 |
1.30 |
Train |
16 |
107-22-2 |
1,2 dione |
1.62 |
31.54 |
0.00 |
1.24 |
Test |
17 |
600-22-6 |
1,2 dione |
1.63 |
21.49 |
0.45 |
2.80 |
Test |
18 |
2973-80-0 |
Aldehyde / SNAr |
1.89 |
30.85 |
2.15 |
1.60a (0.52) |
Test |
19 |
5437-98-9 |
1,3 dione |
1.97 |
24.45 |
1.28 |
1.96 |
Train |
20 |
579-07-7 |
1,2 dione |
2.06 |
30.14 |
1.82
(0.82)b |
1.10b (0.77) |
Test |
21 |
111-30-8 |
Aliphatic aldehyde |
3.00 |
25.97 |
-0.27 |
2.30 |
Train |
22 |
93-91-4 |
1,3 dione |
3.61 |
18.74 |
1.75 |
2.76 |
Test |