Related Experiment Video
Updated: May 28, 2026

Advanced 3D Liver Models for In vitro Genotoxicity Testing Following Long-Term Nanomaterial Exposure
Published on: June 5, 2020
Simulation of chemical metabolism for fate and hazard assessment. III. New developments of the bioconcentration
S Dimitrov1, N Dimitrova, D Georgieva
1Laboratory of Mathematical Chemistry, University Prof. As. Zlatarov, Bourgas, Bulgaria.
Abstract:
The new development of the bioconcentration factor (BCF) base-line model of Dimitrov et al. [SAR QSAR Environ. Res. 6 (2005), pp. 531-554] is presented. The model applicability domain was expanded by enlarging the training set of the model up to 705 chemicals. The list of chemical-dependent mitigating factors was expanded by including water solubility of chemicals. The original empirical term for estimating ionization of chemicals was mechanistically analysed using two different approaches. In the first one, the ionization potential of chemicals was estimated based on the acid dissociation constant (pK(a) ). This term was found to be less adequate for inclusion in the ultimate BCF model, due to overestimating ionization of chemicals. The second approach, estimating the ionization as a ratio between distribution and partition coefficients (log P and log D), was found to be more successful. The new ionization term allows modelling of chemicals with both acidic and basic functionalities and chemicals undergoing different degrees of ionization. The significance of the different mitigating factors which can reduce the maximum bioconcentration potential of the chemicals was re-formulated and model parameters re-evaluated.
More Related Videos
Related Concept Videos
Pharmacokinetic Models: Comparison and Selection Criterion
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
Pharmacodynamic Models: Linear Concentration–Effect Model
Pharmacokinetic Models: Overview
There are three primary types of models: empirical, compartment, and physiological. Empirical models, with minimal assumptions,...
Bioavailability Enhancement: Determination and Conceptual Approaches in Overcoming Bioavailability Problems
Physiological Pharmacokinetic Models: Assumption with Protein Binding
Mechanistic Models: Compartment Models in Individual and Population Analysis

