OPERA models for predicting physicochemical properties and environmental fate endpoints

Table 3 Performance of the selected models in fitting, CV, and on the test sets

Property	No. of descriptors	Fivefold CV (75%)		Training (75%)			Test (25%)
Property	No. of descriptors	Q²	RMSE	Dataset	R²	RMSE	Dataset	R²	RMSEP
AOH	13	0.85	1.14	516	0.85	1.12	176	0.83	1.23
BCF	10	0.84	0.55	469	0.85	0.53	157	0.83	0.64
BioHL	6	0.89	0.25	112	0.88	0.26	38	0.75	0.38
BP	13	0.93	22.46	4077	0.93	22.06	1358	0.93	22.08
HL	9	0.84	1.96	441	0.84	1.91	150	0.85	1.82
KM	12	0.83	0.49	405	0.82	0.5	136	0.73	0.62
KOA	2	0.95	0.69	202	0.95	0.65	68	0.96	0.68
KOC	12	0.81	0.55	545	0.81	0.54	184	0.71	0.61
LogP	9	0.86	0.69	10,537	0.86	0.67	3513	0.86	0.78
MP	16	0.74	50.20	6486	0.75	49.12	2167	0.74	52.27
VP	12	0.91	1.08	2034	0.91	1.08	679	0.92	1
WS	11	0.87	0.81	3158	0.87	0.82	1066	0.86	0.86

Property	Descriptor	BA	Sn–Sp	Dataset	BA	Sn–Sp	Dataset	BA	Sn–Sp
RB	10	0.8	0.82–0.78	1197	0.8	0.82–0.79	411	0.79	0.81–0.77

ISSN: 1758-2946