QSARs for PBPK modelling of environmental contaminants
Bibliographic record
Abstract
Physiologically-based pharmacokinetic (PBPK) models are increasingly finding use in risk assessment applications of data-rich compounds. However, it is a challenge to determine the chemical-specific parameters for these models, particularly in time- and resource-limiting situations. In this regard, SARs, QSARs and QPPRs are potentially useful for computing the chemical-specific input parameters of PBPK models. Based on the frequency of occurrence of molecular fragments (CH(3), CH(2), CH, C, C=C, H, benzene ring and H in benzene ring structure) and exposure conditions, the available QSAR-PBPK models facilitate the simulation of tissue and blood concentrations for some inhaled volatile organic chemicals. The application domain of existing QSARs for developing PBPK models is limited, due to lack of relevant data for diverse chemicals and mechanisms. Even though this approach is conceptually applicable to non-volatile and high molecular weight organics as well, it is more challenging to predict the other PBPK model parameters required for modelling the kinetics of these chemicals (particularly tissue diffusion coefficients, association constants for binding and oral absorption rates). As the level of our understanding of the mechanistic basis of toxicokinetic processes improves, QSARs to provide a priori predictions of key chemical-specific PBPK parameters can be developed to expedite the internal dose-based health risk assessments in data-poor situations.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.003 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.002 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.004 | 0.002 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".