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