Table 4: Molecular descriptors values involved in the QSPR models and predicted Kc values for Bis(2,2′-bipyridine)platinum(II)-N-base adducts reactions.

Comp.
no.
DPSA1-D  in CPSA Int.
entropy
ESP-FNSA3Min e-e REP-NBETA Pol. Min Re. E-CNAvg 1-e RI-CMax n-n Re.-CNExp. Kc Model IV
Pre. Kc
Model V
Pre. Kc
Model VI
Pre. Kc

1a101.942.7079−0.1000131.2770−28.4711.08900.0000E + 00157.25102.7003.18282.26194.3376
2130.352.4482−0.0810131.14706.9110.5260−7.2350E − 04157.39808.6007.80937.10757.2795
3149.832.8800−0.1108131.482033.7010.49405.1936E − 07157.28306.1004.52084.28883.9780
4216.702.8167−0.1159132.505084.5810.61804.1645E − 05157.02807.0007.26785.13095.3312
545.103.1756−0.0879125.351013.4811.07301.5784E− 03157.37600.1301.2985−0.6526−0.9633
661.703.1473−0.1144124.929044.9211.0780−1.5936E − 07157.39000.420−0.14100.06660.6984
7a159.342.9009−0.1551132.497059.2911.07501.6798E − 04156.90300.7201.56472.24653.5789
866.982.4303−0.0970130.8520−21.3411.06501.4414E − 03156.82703.8004.63724.65074.2829
9a82.192.4327−0.1034131.2590−14.1111.07104.3553E − 04157.11409.0004.53634.72715.4907
1050.592.9265−0.0670126.4770−55.0011.1310−1.6359E − 05156.56200.5101.7989−0.05431.4260
1197.852.9292−0.1397132.6640−18.3811.05502.7492E − 03156.6200 0.140−0.55960.82690.2038
12a152.492.6136−0.1088130.9570−0.02111.0830−3.1001E − 07157.05405.4003.78883.49305.7044
13b
14154.023.1831−0.1271127.101068.3210.5540−8.2424E − 05159.21402.1000.77162.24333.4761
1540.093.3032−0.1669140.9640−10.7511.07001.7900E − 03157.98700.1300.3506−2.0398−1.6271
1684.923.1387−0.2321135.7030206.2610.9990−1.3541E − 03155.21900.5901.45463.09790.4967
17126.622.8740−0.0974131.5120−55.2010.53603.5327E − 04157.22300.5401.68942.70823.3170
18a101.252.9361−0.1388131.5760−100.4411.0590−1.7656E − 03156.03500.130−5.0899−0.59153.1158
19105.843.2014−0.1071128.81704.0010.66306.5902E − 04155.88700.1000.71960.6116−0.5665
20137.243.1625−0.1072130.0300−38.4310.66304.1303E − 06157.00200.210−0.47790.21911.5778
21135.542.8629−0.1047131.6770−79.4710.60401.6487E − 03156.22800.190−0.11942.12701.8236
22143.203.0683−0.0898131.7610−100.1110.53807.1287E − 04154.68400.210−0.25040.43830.0360

aCompounds in the test set.
bCompound 13 is an outlier in all the Kc model.