Supplementary materials of the manuscript

“QSPR Studies on the Octane Number of Toluene Primary Reference Fuel

Based on the Electrotopological State Index”

Figure S1. RMSECV and RMSEC of the PLS models with different latent variables for calculating the

RON value

Figure S2. RMSECV and RMSEC of the PLS models with different latent variables for calculating the

MON value

S1
Table S1 Weight-summed E-state index of the investigated TPRF samples
No. SaaCH SsCH3 SaasC SssCH2 SsssCH SssssC
1 9.5638 2.6128 1.2319 0.1754 0.0447 0.0277
2 8.8250 3.2762 1.1367 0.2766 0.1045 0.0647
3* 9.5433 2.5279 1.2293 0.2633 0.0337 0.0209
4 9.5330 2.4337 1.2280 0.3499 0.0219 0.0136
5 8.3222 3.5115 1.0720 0.5234 0.1188 0.0736
6 9.5125 2.3488 1.2253 0.4378 0.0110 0.0068
7 8.7839 2.9959 1.1315 0.5433 0.0691 0.0428
8* 7.1216 4.3636 0.9173 0.8845 0.1879 0.1164
9 6.1877 5.1786 0.7970 1.0209 0.2612 0.1618
10 8.2914 3.2703 1.0680 0.7490 0.0885 0.0548
11 8.7429 2.8193 1.1262 0.7248 0.0463 0.0287
12 3.4582 7.5789 0.4454 1.4363 0.4761 0.2949
13* 2.5654 8.3750 0.3305 1.5630 0.5477 0.3393
14 5.1616 5.9577 0.6649 1.2786 0.3269 0.2025
15 8.7121 2.6288 1.1222 0.8979 0.0228 0.0141
16 5.5105 5.5446 0.7098 1.3130 0.2865 0.1775
17 8.2503 3.0384 1.0627 0.9759 0.0590 0.0365
18* 6.1570 4.9098 0.7931 1.2692 0.2275 0.1409
19 4.0431 6.7954 0.5208 1.5582 0.3977 0.2464
20 7.6449 3.5255 0.9847 1.1053 0.1011 0.0626
21 4.4638 6.3975 0.5750 1.5279 0.3606 0.2234
22 5.1308 5.7027 0.6609 1.5155 0.2949 0.1827
23* 2.8219 7.7282 0.3635 1.8708 0.4761 0.2949
24 8.2093 2.8065 1.0574 1.2028 0.0295 0.0183
25 7.0497 3.8515 0.9081 1.3584 0.1239 0.0767
26 2.3910 8.0685 0.3080 1.9790 0.5047 0.3127
27 2.0523 8.3574 0.2644 2.0271 0.5308 0.3289
28* 1.4366 8.9159 0.1851 2.1067 0.5814 0.3602
29 6.1262 4.6410 0.7891 1.5176 0.1938 0.1201
30 1.4777 8.7431 0.1903 2.2023 0.5620 0.3482
31 5.1000 5.2752 0.6569 1.8945 0.2418 0.1498
32 6.9779 3.3577 0.8988 1.8280 0.0615 0.0381
33* 6.0646 4.1172 0.7812 2.0028 0.1281 0.0793
34 3.9815 5.9655 0.5129 2.3062 0.2941 0.1822
35 4.3304 5.3522 0.5578 2.5054 0.2292 0.1420
36 2.7706 6.7120 0.3569 2.7525 0.3505 0.2171
37 5.0384 4.6133 0.6490 2.4934 0.1593 0.0987
38* 6.0030 3.6002 0.7733 2.4824 0.0632 0.0391
39 1.4469 7.5333 0.1864 3.2361 0.4129 0.2558
40 3.9199 5.1473 0.5049 3.0231 0.1930 0.1195
41 4.9769 3.9653 0.6411 3.0810 0.0784 0.0485
42 2.7193 5.7372 0.3503 3.6001 0.2300 0.1425
43* 3.8686 4.3634 0.4983 3.7243 0.0952 0.0590
44 1.4161 6.3674 0.1824 4.2231 0.2696 0.1670
45 2.6783 4.7876 0.3450 4.4179 0.1129 0.0699
46 2.2576 4.9416 0.2908 4.6598 0.1196 0.0741
47 1.3956 5.2518 0.1798 5.1703 0.1323 0.0820
*：Samples in Subset R2 and M2.

S2
Table S2 RMSEC and RMSECV of PLS models for calculating RON and MON values
RON MON
Latent Variable RMSEC RMSECV Latent Variable RMSEC RMSECV
1 12.0828 12.0828 1 10.6897 11.4986
2 0.7661 0.7661 2 1.5700 1.7201
3 0.7660 0.7660 3 1.5686 1.7393
4 0.7186 0.7186 4 1.4347 1.7325
5 0.7134 0.7134 5 1.4323 1.7683
6 0.7146 0.7146 6 1.4328 2.2632

S3
Table S3 Percentage variance captured by the PLS model for calculating the RON value
Latent Independent variable (X-Block) Dependant variable (Y-Block)
Variable This LV Total This LV Total
1 88.97 88.97 65.61 65.61
2 11.03 100.00 34.25 99.86
3 0.00 100.00 0.00 99.86
4 0.00 100.00 0.02 99.88
5 0.00 100.00 0.00 99.88
6 0.00 100.00 0.00 99.88

S4
Table S4 Observed and predicted RON of the four developed models

Obs. Predicted RON RE (%)

No.
RON PLS MLR Scheffé1 Scheffé2 PLS MLR Scheffé1 Scheffé2
1 112.8 112.30 112.29 110.98 112.31 −0.44 −0.45 −1.61 −0.43
2 108.5 111.48 111.47 110.64 111.49 2.75 2.74 1.97 2.76
3* 111.8 110.80 110.79 110.45 110.80 −0.89 −0.90 −1.21 −0.89
4 109.5 109.24 109.23 109.26 109.24 −0.24 −0.25 −0.22 −0.24
5 107.6 107.32 107.31 106.34 107.32 −0.26 −0.27 −1.17 −0.26
6 108.0 107.68 107.67 108.17 107.68 −0.30 −0.31 0.16 −0.30
7 105.4 106.61 106.61 106.52 106.62 1.15 1.15 1.06 1.16
8* 101.6 102.13 102.05 101.57 102.17 0.52 0.44 −0.03 0.56
9 99.8 100.55 100.55 99.92 100.56 0.75 0.75 0.12 0.76
10 103.3 103.34 103.33 103.42 103.34 0.04 0.03 0.12 0.04
11 103.1 103.35 103.34 103.86 103.35 0.24 0.23 0.74 0.24
12 95.2 95.83 95.82 95.23 95.84 0.66 0.65 0.03 0.67
13* 93.7 94.35 94.34 93.84 94.36 0.69 0.68 0.15 0.70
14 96.7 96.93 96.92 96.50 96.93 0.24 0.23 −0.21 0.24
15 101.0 100.12 100.19 101.20 99.91 −0.87 −0.80 0.20 −1.08
16 96.3 95.94 95.94 95.70 95.95 −0.37 −0.37 −0.62 −0.36
17 99.8 99.29 99.28 99.94 99.29 −0.51 −0.52 0.14 −0.51
18* 96.3 96.11 96.11 96.07 96.12 −0.20 −0.20 −0.24 −0.19
19 92.8 92.93 93.00 92.95 92.92 0.14 0.22 0.16 0.13
20 98.0 97.58 97.57 98.00 97.58 −0.43 −0.44 0.00 −0.43
21 93.0 93.15 93.14 93.07 93.15 0.16 0.15 0.08 0.16
22 93.0 92.70 92.69 92.73 92.70 −0.32 −0.33 −0.29 −0.32
23* 89.1 88.60 88.60 88.74 88.61 −0.56 −0.56 −0.40 −0.55
24 96.9 95.20 95.19 95.95 95.20 −1.75 −1.76 −0.98 −1.75
25 95.0 93.60 93.60 93.93 93.60 −1.47 −1.47 −1.13 −1.47
26 87.0 87.20 87.11 87.50 87.32 0.23 0.13 0.57 0.37
27 86.6 86.55 86.54 86.78 86.56 −0.06 −0.07 0.21 −0.05
28* 85.7 85.74 85.73 85.84 85.74 0.05 0.04 0.16 0.05
29 92.1 91.69 91.69 91.97 91.70 −0.45 −0.45 −0.14 −0.43
30 84.5 83.79 83.86 83.55 83.60 −0.84 −0.76 −1.12 −1.07
31 86.2 85.96 85.95 86.31 85.96 −0.28 −0.29 0.13 −0.28
32 85.3 85.33 85.33 85.87 85.33 0.04 0.04 0.67 0.04
33* 83.8 83.09 83.09 83.35 83.09 −0.85 −0.85 −0.54 −0.85
34 79.0 79.72 79.72 80.30 79.72 0.91 0.91 1.65 0.91
35 76.2 75.78 75.78 75.88 75.78 −0.55 −0.55 −0.42 −0.55
36 73.6 72.86 72.86 73.18 72.86 −1.01 −1.01 −0.57 −1.01
37 75.1 75.33 75.33 75.26 75.33 0.31 0.31 0.21 0.31
38* 75.5 74.58 74.58 74.13 74.58 −1.22 −1.22 −1.81 −1.22
39 66.0 65.50 65.50 65.97 65.50 −0.76 −0.76 −0.05 −0.76
40 66.1 66.90 66.98 66.81 67.05 1.21 1.33 1.07 1.44
41 63.7 64.99 64.99 63.63 64.99 2.03 2.03 −0.11 2.03
42 58.0 57.79 57.79 57.19 57.78 −0.36 −0.36 −1.40 −0.38
43* 53.2 54.47 54.47 52.85 54.46 2.39 2.39 −0.66 2.37
44 48.0 47.93 47.93 48.56 47.92 −0.15 −0.15 1.17 −0.17
45 42.0 43.46 43.47 42.19 43.46 3.48 3.50 0.45 3.48
46 39.0 39.38 39.39 38.59 39.38 0.97 1.00 −1.05 0.97
47 32.0 30.84 30.76 32.54 30.66 −3.63 −3.88 1.69 −4.19
*：Samples in Subset R2 and M2.
S5
Table S5 Percentage variance captured by the PLS model for calculating the MON value
Latent Independent variable (X-Block) Dependant variable (Y-Block)
Variable This LV Total This LV Total
1 91.48 91.48 53.51 53.51
2 8.52 100.00 45.48 99.00
3 0.00 100.00 0.00 99.00
4 0.00 100.00 0.16 99.16
5 0.00 100.00 0.00 99.17
6 0.00 100.00 0.00 99.17

S6
Table S6 Observed and predicted MON of the four developed models

Obs. Predicted MON RE (%)

No.
MON PLS MLR Scheffé1 Scheffé2 PLS MLR Scheffé1 Scheffé2
1 106.0 101.31 101.30 104.69 101.31 −4.42 −4.43 −1.24 −4.42
2 101.0 101.36 101.35 102.09 101.37 0.36 0.35 1.08 0.37
3* 104.4 100.23 100.23 103.61 100.24 −3.99 −3.99 −0.76 −3.98
4 102.4 98.35 98.35 102.05 98.36 −3.96 −3.96 −0.34 −3.95
5 96.6 97.99 97.98 97.27 98.00 1.44 1.43 0.69 1.45
6 101.0 96.83 96.82 100.43 96.83 −4.13 −4.14 −0.56 −4.13
7 97.5 96.63 96.62 97.25 96.64 −0.89 −0.90 −0.26 −0.88
8* 91.2 93.83 93.76 91.82 94.03 2.88 2.81 0.68 3.10
9 90.9 93.18 93.17 90.76 93.19 2.51 2.50 −0.15 2.52
10 92.6 94.05 94.05 93.43 94.07 1.57 1.57 0.90 1.59
11 94.0 93.53 93.52 94.14 93.54 −0.50 −0.51 0.15 −0.49
12 90.5 90.83 90.83 90.50 90.85 0.36 0.36 0.00 0.39
13* 90.3 90.21 90.20 90.11 90.22 −0.10 −0.11 −0.21 −0.09
14 88.7 90.52 90.51 89.03 90.54 2.05 2.04 0.37 2.07
15 90.5 90.47 90.53 91.00 90.22 −0.03 0.03 0.55 −0.31
16 88.3 89.20 89.19 87.46 89.21 1.02 1.01 −0.95 1.03
17 88.7 90.11 90.11 89.51 90.13 1.59 1.59 0.91 1.61
18* 87.3 88.73 88.73 86.77 88.75 1.64 1.64 −0.61 1.66
19 86.9 87.51 87.57 87.21 87.42 0.70 0.77 0.36 0.60
20 87.4 88.94 88.93 87.28 88.95 1.76 1.75 −0.14 1.77
21 86.7 87.34 87.34 86.80 87.36 0.74 0.74 0.12 0.76
22 85.8 86.30 86.30 85.12 86.32 0.58 0.58 −0.79 0.61
23* 85.6 84.29 84.28 85.28 84.30 −1.53 −1.54 −0.37 −1.52
24 85.2 86.16 86.15 85.44 86.17 1.13 1.12 0.28 1.14
25 83.7 85.57 85.56 83.49 85.58 2.23 2.22 −0.25 2.25
26 84.0 83.15 83.07 85.27 83.14 −1.01 −1.11 1.51 −1.02
27 84.2 82.74 82.73 84.04 82.75 −1.73 −1.75 −0.19 −1.72
28* 84.6 82.69 82.68 83.33 82.71 −2.26 −2.27 −1.50 −2.23
29 82.9 84.44 84.44 82.52 84.46 1.86 1.86 −0.46 1.88
30 82.0 80.60 80.67 80.66 79.97 −1.71 −1.62 −1.63 −2.48
31 79.6 79.64 79.63 78.59 79.66 0.05 0.04 −1.27 0.08
32 75.2 77.46 77.46 75.15 77.48 3.01 3.01 −0.07 3.03
33* 76.2 75.93 75.93 74.00 75.95 −0.35 −0.35 −2.89 −0.33
34 74.0 74.45 74.45 75.08 74.47 0.61 0.61 1.46 0.64
35 70.9 70.24 70.23 69.94 70.25 −0.93 −0.94 −1.35 −0.92
36 70.0 68.71 68.71 70.53 68.73 −1.84 −1.84 0.76 −1.81
37 68.0 69.23 69.22 68.01 69.25 1.81 1.79 0.01 1.84
38* 68.0 67.56 67.56 65.34 67.58 −0.65 −0.65 −3.91 −0.62
39 64.4 62.51 62.50 64.15 62.53 −2.93 −2.95 −0.39 −2.90
40 61.0 61.85 61.91 61.92 61.82 1.39 1.49 1.51 1.34
41 58.0 59.01 59.00 55.98 59.03 1.74 1.72 −3.48 1.78
42 53.9 53.90 53.89 55.16 53.92 0.00 −0.02 2.34 0.04
43* 48.0 49.57 49.56 49.25 49.59 3.27 3.25 2.60 3.31
44 46.7 45.00 44.99 43.92 45.02 −3.64 −3.66 −5.95 −3.60
45 − ― − ― ― − − − −
46 37.0 35.59 35.58 41.70 35.62 −3.81 −3.84 12.70 −3.73
S7
 47 − ― − ― ― − − − −
*：Samples in Subset R2 and M2.

S8