Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish

BMC Chemistry

Table 4 R² and SDEP for CAESAR and BCFBAF v3.00 models.

*Set*	*CAESAR training*		*CAESAR test*		*CAESAR validation*
*Model*	CAESAR	*BCFBAF v3.00*	CAESAR	*BCFBAF v3.00*	CAESAR	*BCFBAF v3.00*
*No. values*	327	327	81	81	119	119
R ²	0.85	0.80	0.83	0.77	0.69	0.61
*SDEP*	0.53	0.62	0.51	0.61	0.70	0.85
*Set*	*BCFBAF training*		*BCFBAF validation*		*BCFBAF external*
*Model*	CAESAR	*BCFBAF v3.00*	CAESAR	*BCFBAF v3.00*	CAESAR	*BCFBAF v3.00*
*No. values*	383	383	80	80	64	64
R ²	0.79	0.76	0.78	0.67	0.79	0.79
*SDEP*	0.57	0.64	0.61	0.75	0.49	0.81
*Set*	*CAESAR validation ∩ BCFBAF v3.00 validation*		*CAESAR validation ∩ BCFBAF v3.00 external*		*total*
*Model*	CAESAR	*BCFBAF v3.00*	CAESAR	*BCFBAF v3.00*	CAESAR	*BCFBAF v3.00*
*No. values*	22	22	7	7	527	527
R ²	0.74	0.68	0.61	0.19	0.81	0.75
*SDEP*	0.64	0.69	0.72	1.25	0.57	0.68

R², SDEP and number of compounds are reported for both models for the following sets of compounds: CAESAR (training, test and external), BCFBAF v3.00 (training, validation and external), compounds shared between CAESAR validation and BCFBAF v3.00 validation, compounds shared between CAESAR validation and BCFBAF v3.00 external and total compounds. Only the compounds in the applicability domain of CAESAR were analysed.

ISSN: 2661-801X