Table S1-a
The calculation values of molecular descriptors for the 24 aromatic compounds by Chembio 3DandGaussian 09
NO. / BIndx / TIndx / TD / TC / TVC / WIndx / ET / Nc1 / 19798 / 1118 / 6 / 0.034021 / 0.00269 / 165 / -891.6342 / 6
2 / 1209887 / 21252 / 17 / 0.00001 / 0.000006 / 3073 / -2643.9965 / 18
3 / 39253 / 1876 / 7 / 0.009259 / 0.000106 / 283 / -725.1868 / 9
4 / 74774 / 1672 / 7 / 0.007366 / 0.00002 / 228 / -1406.994 / 11
5 / 56452 / 2193 / 7 / 0.016038 / 0.000275 / 291 / -627.1725 / 10
6 / 977457 / 13261 / 14 / 0.000167 / 0 / 1958 / -2108.2764 / 15
7 / 675536 / 10541 / 15 / 0.001002 / 0.000015 / 1411 / -982.4812 / 18
8 / 3166076 / 42256 / 22 / 0.000001 / 0 / 5414 / -1512.7702 / 32
9 / 10074001 / 107314 / 25 / 0 / 0 / 13476 / -2041.0944 / 50
10 / 3805007 / 54320 / 19 / 0 / 0 / 6811 / -1655.275 / 40
11 / 10062748 / 107104 / 24 / 0 / 0 / 13453 / -2041.0936 / 50
12 / 868286 / 16459 / 18 / 0.000068 / 0.000001 / 2242 / -1246.8866 / 23
13 / 327815 / 7731 / 14 / 0.000818 / 0.000015 / 1076 / -1012.2929 / 17
14 / 832222 / 16153 / 18 / 0.000068 / 0.000001 / 2154 / -1207.4076 / 24
15 / 1006766 / 18250 / 19 / 0.000048 / 0 / 2430 / -1246.7041 / 25
16 / 412421 / 8976 / 15 / 0.000579 / 0.00001 / 1237 / -1051.598 / 18
17 / 1045627 / 18524 / 19 / 0.000048 / 0.000001 / 2518 / -1286.1853 / 24
18 / 52805 / 1648 / 6 / 0.018519 / 0.001291 / 272 / -2255.2558 / 8
19 / 2050 / 360 / 4 / 0.102062 / 0.014344 / 42 / -307.4619 / 6
20 / 7074 / 676 / 5 / 0.058926 / 0.002928 / 88 / -420.8428 / 7
21 / 41162 / 1722 / 6 / 0.019642 / 0.000211 / 246 / -648.7363 / 9
22 / 11308 / 822 / 5 / 0.048113 / 0.001134 / 114 / -496.0831 / 7
23 / 19887 / 1227 / 7 / 0.034021 / 0.001268 / 166 / -515.4896 / 8
24 / 6676 / 857 / 5 / 0.014731 / 0.008019 / 112 / -582.616 / 7
The maximum and minimum values were in bold.
Table S1-b
The calculation values of molecular descriptors for the 24 aromatic compounds by Chembio 3DandGaussian 09
NO. / ELUMO / ELUMO-1 / EHOMO / EHOMO-1 / PO / Emp / Vm / MR1 / -1.1485 / -0.9777 / -6.9146 / -7.3092 / 110.822 / 676.2547 / 1427.502 / 4.490
2 / -0.3853 / -0.3826 / -5.8787 / -5.9726 / 345.041 / 3655.6429 / 4157.184 / 12.482
3 / -1.308 / -0.9831 / -8.034 / -8.3815 / 112.34 / 942.7415 / 1466.329 / 4.410
4 / -3.0372 / -2.1972 / -6.6567 / -7.609 / 176.462 / 1769.1478 / 2201.634 / 0
5 / -1.7115 / -1.3118 / -6.5631 / -7.3764 / 152.412 / 827.9952 / 1646.445 / 5.331
6 / -2.6007 / -1.7395 / -6.9772 / -7.363 / 281.022 / 2824.1007 / 2649.560 / 9.550
7 / -0.5096 / -0.3619 / -5.9247 / -6.7154 / 246.879 / 1642.0302 / 2949.318 / 8.939
8 / -1.3243 / -0.9273 / -4.8026 / -5.5244 / 513.219 / 3423.6035 / 4456.562 / 16.004
9 / -1.8035 / -1.3219 / -4.9087 / -5.0877 / 781.176 / 5570.0422 / 5981.522 / 22.457
10 / -1.0933 / -0.8601 / -4.8428 / -5.2638 / 583.242 / 4133.6415 / 4878.725 / 17.837
11 / -1.6968 / -1.6756 / -5.0589 / -5.1168 / 773.308 / 5524.7571 / 6092.651 / 22.457
12 / -0.6237 / -0.4422 / -6.4654 / -7.1018 / 289.929 / 2401.34001 / 3353.968 / 10.556
13 / -0.6226 / -0.4071 / -6.3361 / -7.1097 / 217.85 / 1659.4942 / 2673.722 / 7.950
14 / -1.0337 / -0.5009 / -6.0099 / -6.9162 / 314.562 / 2277.0343 / 2673.722 / 10.772
15 / -1.031 / -0.5094 / -6.0077 / -6.9132 / 327.587 / 2391.614 / 3436.545 / 11.236
16 / -0.551 / -0.3366 / -6.1963 / -7.0205 / 232.295 / 1774.5983 / 2728.321 / 8.414
17 / -0.5456 / -0.3366 / -6.1905 / -7.0147 / 304.2407 / 2515.9898 / 3514.943 / 11.019
18 / -3.303 / -2.8649 / -8.0776 / -8.2571 / 164.884 / 1220.5252 / 1667.330 / 5.610
19 / -0.573 / -0.3905 / -6.3546 / -7.1394 / 73.392 / 270.7372 / 826.229 / 2.842
20 / -1.8228 / -0.8139 / -7.4433 / -7.5124 / 88.707 / 404.287 / 942.339 / 3.341
21 / -2.1567 / -1.4182 / -7.7632 / -7.9045 / 118.934 / 778.6204 / 1370.103 / 4.458
22 / -1.8024 / -0.9246 / -7.1701 / -7.6841 / 92.808 / 500.4471 / 1099.833 / 3.494
23 / -0.6949 / -0.6062 / -5.8858 / -7.1921 / 116.12 / 569.9461 / 1292.254 / 4.174
24 / -1.5197 / -0.7366 / -6.5788 / -6.5873 / 98.273 / 492.723 / 1168.469 / 0
The maximum and minimum values were in bold.
Table S1-c
The calculation values of molecular descriptors for the 24 aromatic compounds by Chembio 3DandGaussian 09
NO. / logP / Kow / MTEE / μ / Rad / CAA / CMA / CSEV1 / -1.178 / -1.726 / -891.779 / 5.121 / 3 / 348.124 / 162.667 / 135.159
2 / 0 / 3.732 / -2644.559 / 2.752 / 9 / 801.928 / 440.325 / 432.198
3 / 0.276 / -0.957 / -725.376 / 5.280 / 4 / 355.362 / 170.020 / 156.694
4 / 0 / 0 / -1407.267 / 14.122 / 2 / 498.879 / 257.438 / 234.183
5 / 0.894 / 1.018 / -627.373 / 8.938 / 4 / 401.895 / 192.591 / 156.322
6 / 2.532 / 2.846 / -2108.559 / 5.006 / 7 / 626.827 / 332.407 / 285.510
7 / 3.664 / 3.75 / -982.908 / 1.953 / 8 / 660.406 / 345.305 / 296.607
8 / 7.842 / 8.217 / -1513.353 / 1.607 / 11 / 907.204 / 494.710 / 445.485
9 / 15.092 / 16.708 / -2041.891 / 2.559 / 13 / 1209.585 / 678.390 / 608.994
10 / 12.386 / 13.212 / -1655.923 / 0.100 / 10 / 989.921 / 548.663 / 496.717
11 / 15.092 / 16.708 / -2041.891 / 1.733 / 12 / 1196.544 / 673.988 / 608.154
12 / 6.99 / 8.84 / -1247.424 / 1.283 / 9 / 712.82 / 385.265 / 385.265
13 / 5.238 / 6.29 / -1012.679 / 0.956 / 7 / 578.987 / 301.461 / 272.848
14 / 7.876 / 9.409 / -1207.899 / 3.506 / 9 / 715.942 / 381.606 / 344.188
15 / 8.293 / 9.938 / -1247.224 / 3.691 / 10 / 748.089 / 400.433 / 361.597
16 / 5.577 / 6.819 / -1052.013 / 3.359 / 8 / 616.982 / 322.676 / 288.798
17 / 7.407 / 9.369 / -1286.752 / 3.419 / 10 / 746.36 / 404.556 / 382.937
18 / 4.333 / 3.47 / -2255.315 / 3.229 / 4 / 383.044 / 186.192 / 156.943
19 / 272 / 1.475 / -307.567 / 1.336 / 3 / 257.581 / 107.257 / 77.999
20 / 1.862 / 1.885 / -420.959 / 2.165 / 3 / 288.417 / 125.734 / 94.404
21 / 1.21 / 1.023 / -648.894 / 6.400 / 3 / 353.175 / 166.092 / 138.088
22 / 2.273 / 2.187 / -496.203 / 6.676 / 3 / 293.291 / 130.569 / 99.884
23 / 0.285 / 0.494 / -515.649 / 4.8795 / 4 / 342.428 / 157.033 / 120.602
24 / 0 / 0.165 / -582.721 / 5.8835 / 3 / 0 / 0 / 0
The maximum and minimum values were in bold
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Table S2
Regression coefficients for the relationship of molecular descriptors and ready biodegradation of 24 aromatic compounds
Molecular descriptors / Coefficients / Molecular descriptors / CoefficientsTopological parameters / Geometrical parameters
BIndx / 0.051 / Rad / 0.201*↓
TIndx / 0.072 / CAA / 0.214*↓
TD / 0.224*↓ / CMA / 0.209*↓
TC / 0.322**↑ / CSEV / 0.216*↓
TVC / 0.288**↑ / Vm / 0.163
WIndx / 0.075 / Nc / 0.172*↓
PO / 0.145
Electronic parameters / MR / 0.161
ET / 0.151 / MTEE / 0.151
ELUMO / 0.008 / μ / 0.002
ELUMO-1 / 0.044
EHOMO / 0.036 / Physicochemical parameters
EHOMO-1 / 0.005 / logP / 0.089
Emp / 0.162 / Kow / 0.213*↓
*, p<0.05;**, p<0.01; ↓, negative correlation; ↑, positive correlation.
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