It contained a three-point detector containing BCF-10, BCF-12 and BCF-60 scintillating elements.
The same approach is applied for the bioaccumulation potential, i.e. those compounds which miss the vB criterion by up to 10% are a sub-group of the substances which are B (BCF >4,500 L kg-1 but ≤5,000 L kg-1), and those compounds which miss the B criterion by up to 10% are a sub-group of the substances which are ¬B (BCF >1,800 L kg-1 but ≤2,000 L kg-1).
The two functions have been calculated as: DES = R bcf 0.25 * RMSE bcf 0.25 * R logp 0.25 * RMSE logp 0.25 (3).
vB: bioconcentration factor (BCF) >5,000 L kg-1.
The KOA [45], BCF [46], t1/2 [47], and IC50 [48] values were obtained directly from the literature.
The binding free energy was not significantly correlated to the molecular weight, KOA, BCF, t1/2, or IC50 when P was more than 0.05.
The binding free energy was significantly correlated to the molecular weight, KOA, BCF, t1/2, and IC50 when P was more than 0.01 but less than 0.05.
The binding free energies were significantly correlated to the molecular weight, KOA, BCF, t1/2, and IC50 values when the P value was less than 0.01.
In more detail, we focused our analysis on an endpoint with relevance for toxicity (BCF) and on a physical-chemical property (logP) with several applications, furthermore having markedly different size (BCF: 860 molecules; logP 10005 molecules).
In this study, Pearson correlation analysis was used to study the relationships between the binding free energies and the molecular weight, KOA, BCF, t1/2, and IC50 values for the PCBs (Table 1).
The dataset was chosen from the CAESAR project to predict the bioconcentration factor (BCF) [20, 21].The derived results were discussed in comparison with those derived from other literature AD approaches.
