Table 3 Regression coefficient between logP calculated with different programs and BCF.
From: Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish
Descriptor | Chemical meaning | Source | Model | R | R2 | F value |
|---|---|---|---|---|---|---|
logPACD | logP value calculated by ACD software | ACD software | logBCF = 0.305* logPACD +0.767 | 0.605 | 0.336 | 217.442 |
logPKowwin | logP value calculated by Kowwin software | Kowwin software | logBCF = 0.357* logPKowwin +0.605 | 0.657 | 0.432 | 266.931 |
logPMDL | logP value from MDL descriptors | MDL descriptors | logBCF = 0.481* logPMDL +0.290 | 0.737 | 0.543 | 448.043 |
MLOGP | Moriguchi octanol-water partition coeff. (logP) | Dragon software | logBCF = 0.555* MLOGP +0.117 | 0.746 | 0.556 | 471.748 |