Table 3 Summary of the statistical quality and predictability criteria for the QSPR models of logH₅₀ in nitro compounds, obtained for splits 1–4 using TF0, TF1, TF2, and TF3.

From: Construction of reliable QSPR models for predicting the impact sensitivity of nitroenergetic compounds using correlation weights of the fragments of molecular structures

Split	Target function	Set	n	R²	CCC	IIC	CII	Q²	Q²_F1	Q²_F2	Q²_F3	RMSE	MAE	F	\(\overline{{r_{m}^{2} }}\)	\(\Delta r_{m}^{2}\)	Y-Test	5-fold	R*m2(test)
Split 1	TF0	ActivTRN	105	0.9921	0.9960	0.9055	0.9945	0.9918				0.034	0.026	12,898				0.9918
		Pass TRN	110	0.9901	0.9920	0.7236	0.9942	0.9897				0.054	0.045	10,761				0.9897
		Calib	101	0.3614	0.5947	0.5636	0.7618	0.3229	0.0685	0.0677	-0.1082	0.426	0.322	56	0.2203	0.0761		0.3229	0.1822
		Valid	88	0.5779	0.7407	0.5732	0.7795	0.5535				0.3524	0.2483	118	0.4342	0.2259	0.0078	0.5424	0.3213
	TF1	ActivTRN	105	0.8507	0.9193	0.7474	0.9121	0.8444				0.149	0.115	587				0.8457
		Pass TRN	110	0.8507	0.9147	0.7658	0.9250	0.8449				0.164	0.133	615				0.7336
		Calib	101	0.6982	0.8199	0.8356	0.8357	0.6860	0.6980	0.6977	0.6406	0.243	0.197	229	0.5595	0.2504		0.6835	0.6847
		Valid	88	0.7667	0.8747	0.8637	0.8662	0.7538				0.2147	0.1721	283	0.6741	0.0416	0.0094	0.7538	0.6949
	TF2	ActivTRN	105	0.9692	0.9844	0.9298	0.9791	0.9681				0.067	0.051	3240				0.9681
		Pass TRN	110	0.9692	0.9836	0.9138	0.9808	0.9679				0.076	0.060	3394				0.8529
		Calib	101	0.7444	0.8599	0.5654	0.9168	0.7331	0.7242	0.7239	0.6718	0.232	0.194	288	0.6448	0.0555		0.7305	0.6725
		Valid	88	0.6967	0.8293	0.8141	0.8212	0.6829				0.2655	0.1970	198	0.5838	0.1007	0.0090	0.6757	0.5335
	TF3	ActivTRN	105	0.8192	0.9006	0.8228	0.8922	0.8126				0.163	0.123	467				0.8130
		Pass TRN	110	0.8193	0.8923	0.8925	0.9071	0.8125				0.182	0.143	490				0.7018
		Calib	101	0.7701	0.8457	0.8776	0.8741	0.7612	0.7564	0.7562	0.7102	0.218	0.172	332	0.5596	0.2394		0.7586	0.6794
		Valid	88	0.7623	0.8661	0.7215	0.8644	0.7527				0.2135	0.1701		0.6634	0.1767	0.0097	0.7510	0.7518
Split2	TF0	ActivTRN	111	0.9899	0.9949	0.7580	0.9941	0.9895				0.041	0.032	10,680				0.9896
		Pass TRN	104	0.9902	0.9714	0.6690	0.9942	0.9897				0.113	0.091	10,302				0.8694
		Calib	100	0.2591	0.4508	0.4601	0.7265	0.1675	-1.0478	-1.0504	-1.2440	0.628	0.394	34	0.1102	0.2518		0.1331	-0.0156
		Valid	89	0.5762	0.7224	0.7497	0.7702	0.5575				0.3611	0.2700	118	0.3921	0.3234	0.0152	0.5457	0.2305
	TF1	ActivTRN	111	0.8018	0.8900	0.8483	0.8840	0.7954				0.183	0.141	441				0.7937
		Pass TRN	104	0.8013	0.8780	0.5606	0.8983	0.7934				0.207	0.164	411				0.6785
		Calib	100	0.7580	0.8511	0.8706	0.8679	0.7479	0.7461	0.7458	0.7218	0.221	0.175	307	0.2305	0.2212		0.7479	0.7147
		Valid	89	0.7727	0.8787	0.7103	0.8732	0.7630				0.2023	0.1639	296	0.7147	0.0403	0.0155	0.7601	0.6600
	TF2	ActivTRN	111	0.9458	0.9722	0.9213	0.9661	0.9438				0.096	0.073	1903				0.9442
		Pass TRN	104	0.9459	0.9516	0.6410	0.9691	0.9432				0.143	0.111	1782				0.8221
		Calib	100	0.7939	0.8849	0.6053	0.9393	0.7833	0.7858	0.7855	0.7653	0.203	0.176	377	0.7063	0.1522		0.7833	0.7824
		Valid	89	0.7068	0.8159	0.5520	0.8496	0.6937				0.2795	0.2231	210	0.5339	0.2581	0.0166	0.6888	0.4048
	TF3	ActivTRN	111	0.8039	0.8913	0.8193	0.8891	0.7976				0.182	0.141	447				0.7961
		Pass TRN	104	0.8032	0.8854	0.6979	0.8911	0.7966				0.196	0.156	418				0.6734
		Calib	100	0.8102	0.8781	0.9001	0.9071	0.8015	0.7890	0.7977	0.7786	0.197	0.159	418	0.6292	0.1967		0.7991	0.7275
		Valid	89	0.7821	0.8815	0.6529	0.8766	0.7715				0.1935	0.1493	312	0.6937	0.0393	0.0151	0.7665	0.7464
Split3	TF0	ActivTRN	110	0.9915	0.9958	0.9957	0.9942	0.9913				0.040	0.028	12,663				0.9913
		Pass TRN	105	0.9915	0.9864	0.6483	0.9952	0.9911				0.071	0.060	11,981				0.8031
		Calib	98	0.4573	0.6547	0.6454	0.7954	0.4366	0.0984	0.0917	0.2148	0.377	0.302	81	0.3000	0.2332		0.4234	0.1834
		Valid	91	0.4863	0.6898	0.4790	0.7535	0.4629				0.3677	0.2793		0.3397	0.1404	0.0104	0.4454	0.2695
	TF1	ActivTRN	110	0.8536	0.9210	0.7700	0.9093	0.8487				0.167	0.127	630				0.8487
		Pass TRN	105	0.8835	0.9397	0.8901	0.9281	0.8792				0.142	0.112	781				0.6904
		Calib	98	0.6899	0.8277	0.8306	0.8314	0.6781	0.6708	0.6683	0.7133	0.228	0.171	214	0.5749	0.0779		0.6732	0.6139
		Valid	91	0.6912	0.8162	0.5709	0.8351	0.6774				0.2464	0.1985	199	0.5675	0.2426	0.0130	0.6693	0.6888
	TF2	ActivTRN	110	0.9645	0.9819	0.8805	0.9780	0.9631				0.082	0.063	2931				0.9634
		Pass TRN	105	0.9693	0.9845	0.8824	0.9802	0.9679				0.072	0.055	3251				0.7799
		Calib	98	0.8109	0.8976	0.6421	0.9414	0.8018	0.7976	0.7961	0.8238	0.179	0.151	412	0.7320	0.0408		0.7996	0.7524
		Valid	91	0.6636	0.8094	0.7931	0.8006	0.6495				0.2589	0.1938	176	0.5414	0.1246	0.0133	0.6442	0.6037
	TF3	ActivTRN	110	0.8574	0.9232	0.8004	0.9199	0.8524				0.165	0.132	649				0.8518
		Pass TRN	105	0.8649	0.9291	0.8743	0.9139	0.8600				0.153	0.121	659				0.6709
		Calib	98	0.7563	0.8680	0.8696	0.8828	0.7462	0.7435	0.7416	0.7767	0.201	0.157	298	0.6597	0.0544		0.7426	0.6869
		Valid	91	0.7451	0.8540	0.8623	0.8677	0.7337				0.2204	0.1781	260	0.6368	0.2134	0.0134	0.7266	0.7435
Split4	TF0	ActivTRN	107	0.9842	0.9920	0.9737	0.9902	0.9835				0.052	0.040	6539				0.9835
		Pass TRN	106	0.9845	0.9818	0.8919	0.9903	0.9839				0.076	0.061	6596				0.9840
		Calib	100	0.5265	0.6987	0.7057	0.7789	0.5056	0.1887	0.1814	0.1663	0.384	0.286	109	0.3688	0.2910		0.3039	0.2233
		Valid	91	0.4388	0.6479	0.4743	0.7723	0.4163				0.3708	0.3044	70	0.2893	0.1454	0.0119	0.3968	0.2166
	TF1	ActivTRN	107	0.7813	0.8772	0.7754	0.8800	0.7732				0. 195	0.151	375				0.7700
		Pass TRN	106	0.7873	0.8520	0.8232	0.8766	0.7803				0.206	0.167	385				0.7784
		Calib	100	0.7306	0.8483	0.8547	0.8660	0.7197	0.7197	0.7172	0.7120	0.226	0.176	266	0.6240	0.1432		0.5285	0.6957
		Valid	91	0.6688	0.8033	0.6458	08534	0.6535				0.2372	0.1935	180	0.5412	0.2139	0.0105	0.6500	0.6482
	TF2	ActivTRN	107	0.9550	0.9770	0.9591	0.9716	0.9533				0.089	0.072	2226				0.9532
		Pass TRN	106	0.9549	0.9654	0.9655	0.9680	0.9535				0.104	0.083	2201				0.9535
		Calib	100	0.7442	0.8467	0.6165	0.9382	0.5417	0.6392	0.6359	0.6292	0.256	0.207	285	0.6105	0.2198		0.5417	0.5006
		Valid	91	0.5476	0.7280	0.5929	0.7899	0.5288				0.3181	0.2516	108	0.4054	0.1331	0.0117	0.5188	0.3388
	TF3	ActivTRN	107	0.8049	0.8919	0.7870	0.8975	0.7973				0.184	0.145	433				0.7948
		Pass TRN	106	0.8086	0.8809	0.8193	0.8921	0.8023				0.191	0.155	439				0.8009
		Calib	100	0.7474	0.8619	0.8645	0.7362	0.7362	0.7303	0.7279	0.7229	0.221	0.175	290	0.6487	0.0534		0.5434	0.6754
		Valid	91	0.7170	0.8386	0.8040	0.8677	0.7042				0.219	0.1774	226	0.6048	0.1690	0.0107	0.7025	0.6893

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Table 3 Summary of the statistical quality and predictability criteria for the QSPR models of logH₅₀ in nitro compounds, obtained for splits 1–4 using TF0, TF1, TF2, and TF3.

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