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

BMC Chemistry

Table 8 Classification with the BCFBAF v3.00 model adding a 0.5 log units offset.

*Training set*		Observed logBCF			*Validation set*		Observed logBCF			*External set*		Observed logBCF
450 comp.		nB	B	vB	103 comp.		nB	B	vB	82 comp.		nB	B	vB
Predicted logBCF	nB	77.56 (349)	2.22 (10)	0.44 (2)	Predicted logBCF	nB	78.64 (81)	1.94 (2)	0.97 (1)	Predicted logBCF	nB	26.83 (22)	6.10 (5)	1.22 (1)
	B	4.44 (20)	1.11 (5)	1.56 (7)		B	2.91 (3)	0.097 (1)	0.97 (1)		B	12.20 (10)	6.10 (5)	2.44 (2)
	vB	4.22 (19)	1.56 (7)	6.89 (31)		vB	4.85 (5)	1.94 (2)	6.80 (7)		vB	17.07 (14)	8.54 (7)	19.51 (16)

Three sets are reported for the compounds of the dataset: training, validation and external. The percentage of the total of compounds predicted is given without considering those that are outside the applicability domain. In brackets, the number of compounds for each class. The total number of compounds is also reported. To take account of the endpoint variability, the predicted values are modified adding an offset of 0.5 log units for the compounds near the B and vB thresholds.

ISSN: 2661-801X