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

BMC Chemistry

Table 6 Classification with the CAESAR model adding a 0.5 log units offset.

*Training set*		Observed logBCF			*First validation set*		Observed logBCF			*Second validation set*		Observed logBCF
327 comp.		nB	B	vB	81 comp.		nB	B	vB	119 comp.		nB	B	vB
Predicted logBCF	nB	73.70 (241)	0.31 (1)	0.00 (0)	Predicted logBCF	nB	77.78 (63)	0.00 (0)	0.00 (0)	Predicted logBCF	nB	81.51 (97)	1.68 (2)	0.00 (0)
	B	8.87 (29)	3.06 (10)	0.31 (1)		B	11.11 (9)	3.70 (3)	0.00 (0)		B	7.56 (9)	1.68 (2)	0.84 (1)
	vB	2.14 (7)	3.36 (11)	8.26 (27)		vB	1.23 (1)	2.47 (2)	3.70 (3)		vB	0.84 (1)	2.52 (3)	3.36 (4)

Three sets are reported: training, first validation and second validation set. 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