Cited by 351Computational Drug Discovery MethodsProtein Interaction Studies and Fluorescence AnalysisPharmacogenetics and Drug Metabolism

The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.

General approach for the calculation of tissue to plasma partition coefficients

Schmitt, Walter·2008·Toxicology in Vitro

DOI 10.1016/j.tiv.2007.09.010

Open this paper in CoChat — free account

Abstract

A new mechanistic, universal model for the calculation of steady state tissue:plasma partition coefficients (Kt:p) of organic chemicals in mammalian species was developed. The approach allows the estimation of Kt:p-values based on the composition of the tissues in terms of water, neutral lipids, neutral and acidic phospholipids and proteins using the lipophilicity, the binding to phospholipid membranes, the pKa and the unbound fraction in blood plasma as compound specific parameters. Taking explicitly into account the sign and fraction of the charge of the compounds at the physiological pH the method is universally applicable to neutral, acidic, basic or multiply charged substances and has thus a significantly extended applicability compared to previously published approaches. The model was applied to 59 chemically diverse drug compounds for which tissue:plasma partition coefficients are reported in the literature. In total 474 experimentally observed Kt:p values for 12 tissues and the red blood cells were available and could be compared to model results. For 73% of the calculated values a deviation less than 3-fold from the respective observed value was found, proving the validity of the approach.

Integrity signals

Registry

Crossref · 10.1016/j.tiv.2007.09.010

Cites

38 of 38 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

We couldn’t retrieve this paper’s full text, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

DrugBank: a comprehensive resource for in silico drug discovery and exploration
Wishart, D. S. (2006) · Nucleic Acids Research · doi:10.1093/nar/gkj067 · Cited by 3,892
Physiologically based pharmacokinetic modelling 2: Predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions
Rodgers, T., & Rowland, M. (2006) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.20502 · Cited by 949
Physiologically Based Pharmacokinetic Modeling 1: Predicting the Tissue Distribution of Moderate-to-Strong Bases
Rodgers, T., Leahy, D., & Rowland, M. (2005) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.20322 · Cited by 776
Intracellular pH.
Waddell, W. J., & Bates, R. G. (1969) · Physiological Reviews · doi:10.1152/physrev.1969.49.2.285 · Cited by 404
Transporters involved in the elimination of drugs in the kidney: Organic anion transporters and organic cation transporters
Dresser, M. J., Leabman, M. K., & Giacomini, K. M. (2001) · Journal of Pharmaceutical Sciences · doi:10.1002/1520-6017(200104)90:4 · Cited by 289
Interstitial fluid lipoproteins.
Sloop, C. H., Dory, L., & Roheim, P. S. (1987) · Journal of Lipid Research · doi:10.1016/s0022-2275(20)38701-0 · Cited by 228
A Novel Method for Measuring Membrane-Water Partition Coefficients of Hydrophobic Organic Chemicals: Comparison with 1-Octanol–Water Partitioning
Gobas, F. A. P. C., Lahittete, J. M., Garofalo, G., Shiu, W. Y., & Mackay, D. (1988) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.2600770317 · Cited by 228
Partitioning of Substituted Phenols in Liposome−Water, Biomembrane−Water, and Octanol−Water Systems
Escher, B. I., & Schwarzenbach, R. P. (1995) · Environmental Science & Technology · doi:10.1021/es9503084 · Cited by 199
A quantitative property-property relationship (QPPR) approach to estimate in vitro tissue-blood partition coefficients of organic chemicals in rats and humans
DeJongh, J., Verhaar, H. J. M., & Hermens, J. L. M. (1997) · Archives of Toxicology · doi:10.1007/s002040050463 · Cited by 170
Physiologically Based Pharmacokinetic Model for β-Lactam Antibiotics I: Tissue Distribution and Elimanation Rates
Tsuji, A., Yoshikawa, T., NISHIDE, K., Minami, H., Kimura, M., Nakashima, E., Terasaki, T., Miyamoto, E., Nightingale, C. H., & Yamana, T. (1983) · Journal of Pharmaceutical Sciences · doi:10.1002/jps.2600721103 · Cited by 145

Flagged first, then by citations

Show all 38 references

Research works printed but not linked: 1

ICRP 1975. ICRP Publication 23: Reference Man: Anatomical, Physiological and Metabolic Characteristics. Elsevier, Amsterdam.

Sorted by citations

Items 101–200 of 351

The prediction of blood–tissue partitions, water–skin partitions and skin permeation for agrochemicals
Abraham, M. H., Gola, J. M. R., Ibrahim, A., Acree, W. E., & Liu, X. (2013) · Pest Management Science · doi:10.1002/ps.3658 · Cited by 28
Machine learning framework to predict pharmacokinetic profile of small molecule drugs based on chemical structure
Pillai, N., Abós, A., Teutonico, D., & Mavroudis, P. D. (2024) · Clinical and Translational Science · doi:10.1111/cts.13824 · Cited by 28
“27 It can be observed that the predictions generated by the proposed framework were comparable to the predictions generated by the PBPK framework (Figure 4, Figure S1).”
Result
Quantitative in vitro to in vivo extrapolation for developmental toxicity potency of valproic acid analogues
Chang, X., Palmer, J. A., Lumen, A., Lee, U. J., Ceger, P. C., Mansouri, K., Sprankle, C. S., Donley, E. L. R., Bell, S. M., Knudsen, T. B., et al. (2022) · Birth Defects Research · doi:10.1002/bdr2.2019 · Cited by 29
“For this model, tissue: plasma partition coefficients were calculated using the modified Schmitt method provided in the httk R package (Schmitt, 2008).”
Method
A physiologically based pharmacokinetic model for the oxime TMB-4: simulation of rodent and human data
Sterner, T. R., Ruark, C. D., Covington, T. R., Yu, K. O., & Gearhart, J. M. (2013) · Archives of Toxicology · doi:10.1007/s00204-012-0987-z · Cited by 27
“Differences between predicted and fit PC values are thought to be the result of PC predictions not accounting for uptake limitation by active transport efflux mechanisms (Schmitt 2008), in addition to possible effects of tissue and/or blood binding (see Species Differences below).”
BackgroundMethodInfluential
A mode-of-action ontology model for safety evaluation of chemicals: Outcome of a series of workshops on repeated dose toxicity
Desprez, B., Birk, B., Blaauboer, B. J., Boobis, A. R., Carmichael, P. L., Cronin, M., Currie, R., Daston, G. P., Hubesch, B., Jennings, P., et al. (2019) · Toxicology in Vitro · doi:10.1016/j.tiv.2019.04.005 · Cited by 26
“This implies that these processes, as part of the MoA ontology model, can be predicted and described in a high level of detail (DeJongh et al., 1997; Schmitt, 2008).”
Background
Development and evaluation of a high throughput inhalation model for organic chemicals
Linakis, M. W., Sayre, R. R., Pearce, R. G., Sfeir, M. A., Sipes, N. S., Pangburn, H. A., Gearhart, J. M., & Wambaugh, J. F. (2020) · Journal of Exposure Science & Environmental Epidemiology · doi:10.1038/s41370-020-0238-y · Cited by 26
Evaluation and comparison of in vitro intrinsic clearance rates measured using cryopreserved hepatocytes from humans, rats, and rainbow trout.
Black, S. R., Nichols, J., Fay, K. A., Matten, S., & Lynn, S. (2021) · Toxicology · doi:10.1016/j.tox.2021.152819 · Cited by 25
Physiologically based pharmacokinetic (PBPK) modeling of meloxicam in different CYP2C9 genotypes
Cho, C., Park, H.-J., Kang, P., Moon, S., Lee, Y. J., Bae, J., Jang, C., & Lee, S. (2021) · Archives of Pharmacal Research · doi:10.1007/s12272-021-01361-3 · Cited by 29
“Schmitt method and PK-Sim® standard method were used to obtain partition coefficient value between intracellular space and plasma, and cellular permeability value between interstitial and cellular space, respectively (Schmitt 2008; Hindmarsh et al. 2018).”
Method
Application of physiologically-based toxicokinetic modelling in oral-to-dermal extrapolation of threshold doses of cosmetic ingredients
Gajewska, M., Worth, A. P., Urani, C., Briesen, H., & Schramm, K. ‐. (2014) · Toxicology Letters · doi:10.1016/j.toxlet.2014.03.013 · Cited by 26
“…PCgit 0.62i 0.67c 1.49i PCadp 1.24i 0.8c 0.68i a Estimated by QSPRs. b Loizou and Spendiff (2004). c Corley et al. (2000). d Newton et al. (1981). e Hansen et al. (2008). f OECD SIDS (1996). g Ford et al. (2001). h Predicted by ADMET Predictor (https://www.simulations-plus.com/). i Schmitt (2008).”
Method
Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform
Chakravarty, K., Antontsev, V. G., Khotimchenko, M., Gupta, N., Jagarapu, A., Bundey, Y., Hou, H., Maharao, N. V., & Varshney, J. (2021) · Molecules · doi:10.3390/molecules26071912 · Cited by 29
A multi-route model of nicotine–cotinine pharmacokinetics, pharmacodynamics and brain nicotinic acetylcholine receptor binding in humans
Teeguarden, J., Housand, C., Smith, J. N., Hinderliter, P. M., Gunawan, R., & Timchalk, C. A. (2012) · Regulatory Toxicology and Pharmacology · doi:10.1016/j.yrtph.2012.10.007 · Cited by 26
A physiologically based toxicokinetic modelling approach to predict relevant concentrations for in vitro testing
Mielke, H., Anger, L. T., Schug, M., Hengstler, J. G., Stahlmann, R., & Gundert‐Remy, U. (2010) · Archives of Toxicology · doi:10.1007/s00204-010-0612-y · Cited by 25
“The tissue:blood partition coefficients CVT ¼ CTPT were calculated according to Schmitt (2008) which published a biologically based algorithm which takes into account the content of the tissues of water, protein, fat, lipoproteins.”
Method
Placental transfer of xenobiotics in pregnancy physiologically-based pharmacokinetic models: Structure and data
Codaccioni, M., Bois, F. Y., & Brochot, C. (2019) · Computational Toxicology · doi:10.1016/j.comtox.2019.100111 · Cited by 24
“[89], the maternal placental interstitial tissue subcompartment to 344 maternal plasma partition coefficient (Figure S1) and the fetal placental interstitial tissue 345 subcompartment to fetal plasma partition coefficient are both computed as proposed by Schmitt 346 [92]: 347”
Method
Embryotoxicity of artesunate in animal species related to drug tissue distribution and toxicokinetic profiles
Li, Q., Si, Y., Smith, K. S., Zeng, Q., & Weina, P. J. (2008) · Birth Defects Research Part B Developmental and Reproductive Toxicology · doi:10.1002/bdrb.20164 · Cited by 25
In Vitro and in Silico Tools To Assess Extent of Cellular Uptake and Lysosomal Sequestration of Respiratory Drugs in Human Alveolar Macrophages
Ufuk, A., Assmus, F., Francis, L., Plumb, J., Damian, V., Gertz, M., Houston, J. B., & Galetin, A. (2017) · Molecular Pharmaceutics · doi:10.1021/acs.molpharmaceut.6b00908 · Cited by 25
High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
Strope, C. L., Mansouri, K., M.A., H. J. C. I., Rabinowitz, J. R., Tebes-Stevens, C. L., & Wambaugh, J. F. (2017) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2017.09.033 · Cited by 25
“…the subscripts denote the matrices (m) cellular tissue (ct), interstitial fluid (it), erythrocytes (e) and plasma (p); Fm is the percent of the tissue comprised by each matrix; PCmw is the PC for each matrix (Peyret et al., 2010), and T is the set of tissues parameterized in Schmitt (2008).”
BackgroundMethodInfluential
Exposure of Infants to Isoniazid via Breast Milk After Maternal Drug Intake of Recommended Doses Is Clinically Insignificant Irrespective of Metaboliser Status. A Physiologically-Based Pharmacokinetic (PBPK) Modelling Approach to Estimate Drug Exposure of Infants via Breast-Feeding
Garessus, E. D. G., Mielke, H., & Gundert‐Remy, U. (2019) · Frontiers in Pharmacology · doi:10.3389/fphar.2019.00005 · Cited by 24
“PBPK Model Validation Lactating women were exposed to an oral dose of 300 mg isoniazid in the studies by Ricci and Copaitich (1954), Berlin and Lee (1979), and Singh et al. (2007) and to 200 mg isoniazid in the study by Lass and Bünger (1953).”
Method
Development and intercomparison of single and multicompartment physiologically-based toxicokinetic models: Implications for model selection and tiered modeling frameworks
Armitage, J. M., Hughes, L., Sangion, A., & Arnot, J. A. (2021) · Environment International · doi:10.1016/j.envint.2021.106557 · Cited by 24
Whole Body PBPK Modeling of Remdesivir and Its Metabolites to Aid in Estimating Active Metabolite Exposure in the Lung and Liver in Patients With Organ Dysfunction
Fan, J., Yang, Y., Grimstein, M., Zhang, X., Kitabi, E. N., Earp, J. C., Arya, V., Reynolds, K. S., Zhu, H., & Wang, Y. (2021) · Clinical Pharmacology & Therapeutics · doi:10.1002/cpt.2445 · Cited by 24
Physiologically Based Pharmacokinetic Modeling in Pregnant Women Suggests Minor Decrease in Maternal Exposure to Olanzapine
Zheng, L., Yang, H., Dallmann, A., Jiang, X., Wang, L., & Hu, W. M. (2022) · Frontiers in Pharmacology · doi:10.3389/fphar.2021.793346 · Cited by 24
Structure‒tissue exposure/selectivity relationship (STR) correlates with clinical efficacy/safety
Gao, W., Hu, H., Dai, L., He, M., Yuan, H., Zhang, H., Liao, J., Wen, B., Li, Y., Palmisano, M., et al. (2022) · Acta Pharmaceutica Sinica B · doi:10.1016/j.apsb.2022.02.015 · Cited by 25
The Impact of the Hepatocyte-to-Plasma pH Gradient on the Prediction of Hepatic Clearance and Drug-Drug Interactions for CYP2D6 Substrates
Rougée, L. R. A., Mohutsky, M. A., Bedwell, D. W., Ruterbories, K. J., & Hall, S. D. (2016) · Drug Metabolism and Disposition · doi:10.1124/dmd.116.071761 · Cited by 24
“…(Waddell and Bates, 1969; Park et al., 1979; Roos and Boron, 1981; Pollock, 1984; Bonventre and Cheung, 1985; Andersson et al., 1987; Fitz et al., 1992; Durand et al., 1993; Strazzabosco et al., 1995; Gerweck and Seetharaman, 1996; Vidal et al., 1998; Schmitt, 2008; Sanchez and Lopez-Zapata, 2015).”
Background
Development of QSARs for parameterizing Physiology Based ToxicoKinetic models
Sarigiannis, D. A., Papadaki, K., Kontoroupis, P., & Karakitsios, S. (2017) · Food and Chemical Toxicology · doi:10.1016/j.fct.2017.05.029 · Cited by 24
Pharmacokinetics of the Chlorpyrifos Metabolite 3,5,6-Trichloro-2-Pyridinol (TCPy) in Rat Saliva
Smith, J. N., Wang, J., Lin, Y., & Timchalk, C. A. (2009) · Toxicological Sciences · doi:10.1093/toxsci/kfp283 · Cited by 24
“This approach calculates partitioning coefficients based upon the composition of tissues in terms of water, various types of lipid content, phsopholipid content, proteins, and pH differences using chemical compound–specific lipophilicity, pKa, and plasma-protein binding (Schmitt, 2008).”
BackgroundMethodInfluential
Fatty liver and impaired hepatic metabolism alter the congener-specific distribution of polychlorinated biphenyls (PCBs) in mice with a liver-specific deletion of cytochrome P450 reductase
Li, X., Zhang, C., Wang, K., & Lehmler, H. (2020) · Environmental Pollution · doi:10.1016/j.envpol.2020.115233 · Cited by 23
“A number of computational models have been developed to predict the partition coefficients in tissues in the absence of experimental data, including tissue composition-based models (Endo et al., 2013; Schmitt, 2008).”
BackgroundMethod
An Interactive Generic Physiologically Based Pharmacokinetic (igPBPK) Modeling Platform to Predict Drug Withdrawal Intervals in Cattle and Swine: A Case Study on Flunixin, Florfenicol, and Penicillin G
Chou, W., Tell, L. A., Baynes, R. E., Davis, J. L., Maunsell, F. P., Riviere, J. E., & Lin, Z. (2022) · Toxicological Sciences · doi:10.1093/toxsci/kfac056 · Cited by 23
“…for drugs without experimentally measured values, a compiled integrative algorithm consisting of 5 frequently used mechanistic equations (Berezhkovskiy, 2004; Poulin and Theil, 2002; Rodgers et al., 2005; Rodgers and Rowland, 2006; Schmitt, 2008) was developed and incorporated into the PBPK model.”
Method
Physiologically based pharmacokinetic and pharmacodynamic modeling in cancer drug development: status, potential and gaps
Block, M. (2015) · Expert Opinion on Drug Metabolism & Toxicology · doi:10.1517/17425255.2015.1037276 · Cited by 23
Separating uncertainty and physiological variability in human PBPK modelling: The example of 2-propanol and its metabolite acetone
Huizer, D., Oldenkamp, R., Ragas, A. M. J., van Rooij, J. G. M., & Huijbregts, M. A. J. (2012) · Toxicology Letters · doi:10.1016/j.toxlet.2012.08.016 · Cited by 23
Equilibrium biopartitioning of organic anions – A case study for humans and fish
Goss, K., Bittermann, K., Henneberger, L., & Linden, L. (2018) · Chemosphere · doi:10.1016/j.chemosphere.2018.02.026 · Cited by 23
Application of Reverse Dosimetry to Compare In Vitro and In Vivo Estrogen Receptor Activity
Chang, X., Kleinstreuer, N., Ceger, P. C., Hsieh, J., Allen, D., & Casey, W. (2015) · Applied In Vitro Toxicology · doi:10.1089/aivt.2014.0005 · Cited by 25
The distribution pattern of intravenous [14C] artesunate in rat tissues by quantitative whole-body autoradiography and tissue dissection techniques
Li, Q., Xie, L. H., Zhang, J., & Weina, P. J. (2008) · Journal of Pharmaceutical and Biomedical Analysis · doi:10.1016/j.jpba.2008.07.015 · Cited by 23
Physiologically Based Pharmacokinetic Models for Adults and Children Reveal a Role of Intracellular Tubulin Binding in Vincristine Disposition
Lee, C. M., Zane, N. R., Veal, G. J., & Thakker, D. R. (2019) · CPT Pharmacometrics & Systems Pharmacology · doi:10.1002/psp4.12453 · Cited by 22
“Tissue to plasma partition coefficients were determined in PK-Sim using a method described by Schmitt.(24) In vitro kinetic constants (Km and Vmax) for the formation of the vincristine metabolite M1 by recombinant CYP3A4 and CYP3A5 were used.”
Method
Predicting Resolvin D1 Pharmacokinetics in Humans with Physiologically‐Based Pharmacokinetic Modeling
Yellepeddi, V., Parashar, K., Dean, S. M., Watt, K., Constance, J. E., & Baker, O. J. (2020) · Clinical and Translational Science · doi:10.1111/cts.12930 · Cited by 23
Bioconcentration of Several Series of Cationic Surfactants in Rainbow Trout
Kierkegaard, A., Sundbom, M., Yuan, B., Armitage, J. M., Arnot, J. A., Droge, S. T. J., & McLachlan, M. S. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.1c02063 · Cited by 22
In Vitro–In Vivo Extrapolation by Physiologically Based Kinetic Modeling: Experience With Three Case Studies and Lessons Learned
Algharably, E., Consiglio, E. D., Testai, E., Pistollato, F., Mielke, H., & Gundert-Remy, U. (2022) · Frontiers in Toxicology · doi:10.3389/ftox.2022.885843 · Cited by 19
“1 Kinetic Model Evaluation When using the tissue/blood partitioning coefficient calculated by the algorithm of Schmitt (Schmitt, 2008a; Schmitt, 2008b) of 3.”
MethodInfluential
Application of machine learning in combination with mechanistic modeling to predict plasma exposure of small molecules
Mavroudis, P. D., Teutonico, D., Abós, A., & Pillai, N. (2023) · Frontiers in Systems Biology · doi:10.3389/fsysb.2023.1180948 · Cited by 22
“…either in vivo or microsomal intrinsic clearance (CL or CL int ), and we tested ﬁ ve distribution models: Berezhkovskiy (Berezhkovskiy, 2004), PK-Sim standard (Willmann et al., 2005), Poulin and Theil (Poulin and Theil, 2000), Rodgers and Rowland (Rodgers et al., 2005), and Schmidt (Schmitt, 2008).”
Functional UDP-glucuronyltransferase 2B15 polymorphism and bisphenol A concentrations in blood: results from physiologically based kinetic modelling
Partosch, F., Mielke, H., & Gundert‐Remy, U. (2013) · Archives of Toxicology · doi:10.1007/s00204-013-1022-8 · Cited by 22
“The tissue/blood partitioning was calculated according to Schmitt (2008).”
MethodInfluential
Prediction of Deoxypodophyllotoxin Disposition in Mouse, Rat, Monkey, and Dog by Physiologically Based Pharmacokinetic Model and the Extrapolation to Human
Yang, C., Zhao, K., Liu, F., Xie, Q., Zhong, Z., Miao, M., Liu, X., & Liu, L. (2016) · Frontiers in Pharmacology · doi:10.3389/fphar.2016.00488 · Cited by 22
“Its analogs etoposide and teniposide have already been widely used for the treatment of lung cancer, leukemia and lymphoma (Smith et al., 1994; Baldwin and Osheroff, 2005; Wu et al., 2014).”
Background
Rapid experimental measurements of physicochemical properties to inform models and testing
Nicolas, C. I., Mansouri, K., Phillips, K. A., Grulke, C., Richard, A. M., Williams, A. J., Rabinowitz, J. R., Isaacs, K., Yau, A. Y., & Wambaugh, J. F. (2018) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2018.04.266 · Cited by 22
Assessing the impacts on fetal dosimetry of the modelling of the placental transfers of xenobiotics in a pregnancy physiologically based pharmacokinetic model
Codaccioni, M., & Brochot, C. (2020) · Toxicology and Applied Pharmacology · doi:10.1016/j.taap.2020.115318 · Cited by 23
Dose Adjustment of Quetiapine and Aripiprazole for Pregnant Women Using Physiologically Based Pharmacokinetic Modeling and Simulation
Zheng, L., Tang, S., Tang, R., Xu, M., Jiang, X., & Wang, L. (2020) · Clinical Pharmacokinetics · doi:10.1007/s40262-020-00962-3 · Cited by 22
Use of Physiologically-Based Pharmacokinetic Modeling to Simulate the Profiles of 3-Hydroxybenzo(a)pyrene in Workers Exposed to Polycyclic Aromatic Hydrocarbons
Heredia‐Ortiz, R., Maı̂tre, A., Barbeau, D., Lafontaine, M., & Bouchard, M. (2014) · PLoS ONE · doi:10.1371/journal.pone.0102570 · Cited by 21
“Typically, these types of models are constructed from the interactions observed for a given substance with different organs, tissues and fluids in vitro [21–23], directly from the physicochemical characteristics of the substance under study [24] or simply by mathematically extrapolating its behaviour on the basis of s…”
Background
Evaluation of Voriconazole CYP2C19 Phenotype-Guided Dose Adjustments by Physiologically Based Pharmacokinetic Modeling
Zubiaur, P., Kneller, L. A., Ochoa, D., Mejía-Abril, G. P., Saiz‐Rodríguez, M., Borobia, A. M., Koller, D., García-García, I., Navares‐Gómez, M., Hempel, G., et al. (2020) · Clinical Pharmacokinetics · doi:10.1007/s40262-020-00941-8 · Cited by 21
A generic avian physiologically-based kinetic (PBK) model and its application in three bird species
Baier, V., Paini, A., Schaller, S., Scanes, C. G., Bone, A. J., Ebeling, M., Preuß, T. G., Witt, J., & Heckmann, D. (2022) · Environment International · doi:10.1016/j.envint.2022.107547 · Cited by 21
Does the choice of applied physiologically‐based pharmacokinetics platform matter? A case study on simvastatin disposition and drug–drug interaction
Prieto Garcia, L., Lundahl, A., Ahlström, C., Vildhede, A., Lennernäs, H., & Sjögren, E. (2022) · CPT: Pharmacometrics & Systems Pharmacology · doi:10.1002/psp4.12837 · Cited by 21
Accelerating Drug Discovery with Hybrid Physiologically Based Pharmacokinetic (PBPK) Models: A Transformer-Based Approach for Pharmacokinetic Predictions
Khambhawala, A., Lee, C. H., & Kwon, J. S. (2025) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.5c01387 · Cited by 21
Dronedarone-Induced Cardiac Mitochondrial Dysfunction and Its Mitigation by Epoxyeicosatrienoic Acids
Karkhanis, A. V., Leow, J. W. H., Hagen, T., & Chan, E. C. Y. (2018) · Toxicological Sciences · doi:10.1093/toxsci/kfy011 · Cited by 20
Physiologically‐Based Pharmacokinetic Modeling for Drug Dosing in Pediatric Patients: A Tutorial for a Pragmatic Approach in Clinical Care
van der Heijden, J. E. M., Freriksen, J. J. M., de Hoop‐Sommen, M. A., Greupink, R., & de Wildt, S. N. (2023) · Clinical Pharmacology & Therapeutics · doi:10.1002/cpt.3023 · Cited by 20
“Methods to predict tissue partition coefficients are developed by, for example, Berezhkovskiy, 42 Rodgers and Rowland, 43 Poulin and Theil, 44 and Schmitt, 45 to allow the use of the so-called full-PBPK distribution model.”
Chemical risk assessment in food animals via physiologically based pharmacokinetic modeling − Part I: Veterinary drugs on human food safety assessment
Mi, K., Wu, X., & Lin, Z. (2025) · Environment International · doi:10.1016/j.envint.2025.109339 · Cited by 20
Variation in predicted internal concentrations in relation to PBPK model complexity for rainbow trout
Salmina, E. S., Wondrousch, D., Kühne, R., Potemkin, V., & Schüürmann, G. (2016) · The Science of The Total Environment · doi:10.1016/j.scitotenv.2016.01.107 · Cited by 20
Caffeine intake in pregnancy: relationship between internal intake and effect on birth weight
Partosch, F., Mielke, H., Stahlmann, R., & Gundert-Remy, U. (2015) · Food and Chemical Toxicology · doi:10.1016/j.fct.2015.11.005 · Cited by 19
Physiologically based pharmacokinetic (PBPK) modeling of piroxicam with regard to CYP2C9 genetic polymorphism
Cho, C.-K., Kang, P., Park, H.-J., Ko, E., Mu, C.-Y., Lee, Y.-J., Choi, C.-I., Kim, H. S., Jang, C., Bae, J., et al. (2022) · Archives of pharmacal research · doi:10.1007/s12272-022-01388-0 · Cited by 19
“Partition coefficients and cellular permeabilities were estimated as Schmitt and PK-Sim® standard methods, respectively (Schmitt 2008; Hindmarsh et al.”
Method
Physiologically based pharmacokinetic modelling to predict the pharmacokinetics of metoprolol in different CYP2D6 genotypes
Lee, C.-M., Kang, P., Cho, C.-K., Park, H.-J., Lee, Y.-J., Bae, J., Choi, C.-I., Kim, H. S., Jang, C., & Lee, S.-Y. (2022) · Archives of pharmacal research · doi:10.1007/s12272-022-01394-2 · Cited by 16
“2005a, b; Rodgers and Rowland 2007; Schmitt 2008).”
BackgroundMethod
Opportunities and challenges related to saturation of toxicokinetic processes: Implications for risk assessment
Tan, Y., Barton, H. A., Boobis, A. R., Brunner, R., M.A., H. J. C. I., Cope, R. B., Dawson, J. L., Domoradzki, J. Y., Egeghy, P. P., Gulati, P., et al. (2021) · Regulatory Toxicology and Pharmacology · doi:10.1016/j.yrtph.2021.105070 · Cited by 19
“Some of these parameters can also be predicted in silico based on chemical structure and physiochemical properties (Dawson et al., 2021; Ingle et al., 2016; Obach et al., 2008; Poulin and Krishnan, 1996a, 1996b; Poulin and Theil, 2000; Sarigiannis et al., 2017; Schmitt, 2008).”
Background
Simulation of the Pharmacokinetics of Oseltamivir and Its Active Metabolite in Normal Populations and Patients with Hepatic Cirrhosis Using Physiologically Based Pharmacokinetic Modeling
Chen, Y., Ke, M., Xu, J., & Lin, C. (2020) · AAPS PharmSciTech · doi:10.1208/s12249-020-1638-y · Cited by 19
Use of Physiologically-Based Kinetics Modelling to Reliably Predict Internal Concentrations of the UV Filter, Homosalate, After Repeated Oral and Topical Application
Najjar, A., Schepky, A. G., Krueger, C.-T., Dent, M. P., Cable, S., Li, H., Grégoire, S., Roussel, L., Noel-Voisin, A., Hewitt, N. J., et al. (2022) · Frontiers in Pharmacology · doi:10.3389/fphar.2021.802514 · Cited by 18
“Cellular permeabilities Charge dependent (Schmitt, 2008) Charge dependent (Schmitt, 2008)”
BackgroundMethod
Prediction of in vivo prenatal chlorpyrifos exposure leading to developmental neurotoxicity in humans based on in vitro toxicity data by quantitative in vitro–in vivo extrapolation
Algharably, E. A. E., Consiglio, E. D., Testai, E., Pistollato, F., Bal‐Price, A., Najjar, A., Kreutz, R. H., & Gundert‐Remy, U. (2023) · Frontiers in Pharmacology · doi:10.3389/fphar.2023.1136174 · Cited by 18
“Tissue partition coefficient was modelled according to Schmidt algorithm (Schmitt, 2008a; Schmitt, 2008b) implemented in the software (Table 1; Supplementary Table S1).”
Method
The importance of protein binding for the in vitro–in vivo extrapolation (IVIVE)—example of ibuprofen, a highly protein-bound substance
Mielke, H., Consiglio, E. D., Kreutz, R. H., Partosch, F., Testai, E., & Gundert‐Remy, U. (2016) · Archives of Toxicology · doi:10.1007/s00204-016-1863-z · Cited by 18
Screening tools for the bioconcentration potential of monovalent organic ions in fish
Bittermann, K., Linden, L., & Goss, K. (2018) · Environmental Science Processes & Impacts · doi:10.1039/c8em00084k · Cited by 18
Physiologically Based Modeling Approach to Predict Dopamine D2 Receptor Occupancy of Antipsychotics in Brain: Translation From Rat to Human
Wong, Y. C., Centanni, M., & de Lange, E. C. M. (2019) · The Journal of Clinical Pharmacology · doi:10.1002/jcph.1365 · Cited by 18
Chemical mixtures in human post-mortem tissues assessed by a combination of chemical analysis and in vitro bioassays after extraction with silicone
Baumer, A., Jäsch, S., Ulrich, N., Bechmann, I., Landmann, J., Stöver, A., & Escher, B. I. (2021) · Environment International · doi:10.1016/j.envint.2021.106867 · Cited by 18
Preclinical tissue distribution and metabolic correlations of vigabatrin, an antiepileptic drug associated with potential use‐limiting visual field defects
Walters, D. C., Jansen, E. E. W., Ainslie, G. R., Salomons, G. S., Brown, M. N., Schmidt, M. A., Roullet, J., & Gibson, K. M. (2019) · Pharmacology Research & Perspectives · doi:10.1002/prp2.456 · Cited by 18
Evaluation of a rapid, generic human gestational dose model
Kapraun, D. F., Sfeir, M. A., Pearce, R. G., Davidson-Fritz, S. E., Lumen, A., Dallmann, A., Judson, R. S., & Wambaugh, J. F. (2022) · Reproductive Toxicology · doi:10.1016/j.reprotox.2022.09.004 · Cited by 19
Physiologically based pharmacokinetic modelling to inform combination dosing regimens of ceftaroline and daptomycin in special populations
Martins, F. S., Martins, J. E. S., Severino, P. B., Annaert, P., & Sy, S. K. B. (2023) · British Journal of Clinical Pharmacology · doi:10.1111/bcp.15731 · Cited by 17
“The information on logP, pKa and fraction unbound in plasma for each drug was obtained from the DrugBank database; the partition coefficients in the tissues were calculated using PK-Sim standard and Schmitt method.(24)”
A Comparative Analysis of Drug-Induced Hepatotoxicity in Clinically Relevant Situations
Thiel, C., Cordes, H., Fabbri, L., Aschmann, H. E., Baier, V., Smit, I. A., Atkinson, F. L., Blank, L. M., & Kuepfer, L. (2017) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1005280 · Cited by 16
“Distribution models describing mass transfer are parameterized based on physicochemical drug properties and are used to determine partition coefficients as well as cellular permeability values between these compartments [62,63,64,65].”
Predicting Storage–Lipid Water Partitioning of Organic Solutes from Molecular Structure
Geisler, A., Oemisch, L., Endo, S., & Goss, K. (2015) · Environmental Science & Technology · doi:10.1021/es506336m · Cited by 17
Physiologically Based Pharmacokinetic (PBPK) Modeling of Clopidogrel and Its Four Relevant Metabolites for CYP2B6, CYP2C8, CYP2C19, and CYP3A4 Drug–Drug–Gene Interaction Predictions
Loer, H. L. H., Türk, D., Gómez‐Mantilla, J. D., Selzer, D., & Lehr, T. (2022) · Pharmaceutics · doi:10.3390/pharmaceutics14050915 · Cited by 16
SubQ-Sim: A Subcutaneous Physiologically Based Biopharmaceutics Model. Part 1: The Injection and System Parameters
Pepin, X. J. H., Grant, I., & Wood, J. M. (2023) · Pharmaceutical Research · doi:10.1007/s11095-023-03567-0 · Cited by 16
“Fractional cell volumes and extracellular volumes are reported in the physiologically based PBPK literature and for adipose amount to 0.86 and 0.14 respectively [10].”
BackgroundInfluential
Unraveling bisphenol A pharmacokinetics using physiologically based pharmacokinetic modeling
Yang, X., & Fisher, J. W. (2015) · Frontiers in Pharmacology · doi:10.3389/fphar.2014.00292 · Cited by 16
Modeling bioavailability to organs protected by biological barriers
Quignot, N. (2013) · In Silico Pharmacology · doi:10.1186/2193-9616-1-8 · Cited by 16
“Some of the absorption and distribution parameters may be estimated on the basis of tissue composition data and of the drug’s physicochemical properties via quantitative structure-properties models (Schmitt 2008).”
Background
Kinetics of Equilibrium Passive Sampling of Organic Chemicals with Polymers in Diverse Mammalian Tissues
Baumer, A., Jäsch, S., Ulrich, N., Bechmann, I., Landmann, J., & Escher, B. I. (2021) · Environmental Science & Technology · doi:10.1021/acs.est.1c01836 · Cited by 15
Mechanistic Coupling of a Novel in silico Cotyledon Perfusion Model and a Physiologically Based Pharmacokinetic Model to Predict Fetal Acetaminophen Pharmacokinetics at Delivery
Mian, P., Nolan, B. E., van den Anker, J. N., Calsteren, K. V., Allegaert, K., Lakhi, N. A., & Dallmann, A. (2021) · Frontiers in Pediatrics · doi:10.3389/fped.2021.733520 · Cited by 15
“KM_int : perf was calculated from the biochemical tissue composition of the cotyledon and the drug’s physicochemical properties using the equation published by Schmitt (26).”
MethodInfluential
Verifying in vitro‐determined enzyme contributions to cannabidiol clearance for exposure predictions in human through physiologically‐based pharmacokinetic modeling
Yeung, C. H. T., Beers, J. L., Jackson, K. D., & Edginton, A. N. (2022) · CPT Pharmacometrics & Systems Pharmacology · doi:10.1002/psp4.12908 · Cited by 15
Considering developmental neurotoxicityin vitrodata for human health risk assessment using physiologically-based kinetic modeling: deltamethrin case study
Maaß, C., Schaller, S., Dallmann, A., Bothe, K., & Müller, D. (2023) · Toxicological Sciences · doi:10.1093/toxsci/kfad007 · Cited by 15
“In PK-Sim, the partition coefficients are calculated using partitioning surrogate measures and any of the 5 different published partitioning methodologies (Berezhkovskiy, 2004; Poulin and Theil, 2002; Rodgers et al., 2005; Rodgers and Rowland, 2006; Schmitt, 2008; Willmann et al., 2003).”
Influential
Development, Testing, Parameterization, and Calibration of a Human Physiologically Based Pharmacokinetic Model for the Plasticizer, Hexamoll® Diisononyl-Cyclohexane-1, 2-Dicarboxylate Using In Silico, In Vitro, and Human Biomonitoring Data
McNally, K., Sams, C., & Loizou, G. (2019) · Frontiers in Pharmacology · doi:10.3389/fphar.2019.01394 · Cited by 14
Physiologically Based Pharmacokinetic Modeling to Assess the Impact of CYP2D6‐Mediated Drug‐Drug Interactions on Tramadol and O‐Desmethyltramadol Exposures via Allosteric and Competitive Inhibition
Long, T., Cristofoletti, R., Cicali, B., Michaud, V., Dow, P., Turgeon, J., & Schmidt, S. (2021) · The Journal of Clinical Pharmacology · doi:10.1002/jcph.1951 · Cited by 15
Countdown to 2027 – maximising use of NAMs in food safety assessment: closing the gap for regulatory assessments in Europe
Wood, A., Atienzar, F., Basili, D., Coulet, M., Fernandez, R., Galano, M., Marin‐Kuan, M., Montoya, G. A., Piechota, P., Punt, A., et al. (2025) · Regulatory Toxicology and Pharmacology · doi:10.1016/j.yrtph.2025.105863 · Cited by 14
Pregnancy-PBPK models: How are biochemical and physiological processes integrated?
Thépaut, É., Brochot, C., Chardon, K., Personne, S., & Zeman, F. (2023) · Computational Toxicology · doi:10.1016/j.comtox.2023.100282 · Cited by 14
Predictions of Bedaquiline Central Nervous System Exposure in Patients with Tuberculosis Meningitis Using Physiologically based Pharmacokinetic Modeling
Mehta, K., Balazki, P., van der Graaf, P. H., Guo, T., & van Hasselt, J. G. C. (2024) · Clinical Pharmacokinetics · doi:10.1007/s40262-024-01363-6 · Cited by 14
“The partition coefficient between plasma and CSF was calculated by incorporating fractions of water, lipid, and protein albumin in CSF as shown in Table 2 [29, 36, 37].”
Method
First principles pharmacokinetic modeling: A quantitative study on Cyclosporin
Mošat’, A., Lueshen, E., Heitzig, M., Hall, C., Linninger, A. A., Sin, G., & Rafiqul Gani, A. (2013) · Computers & Chemical Engineering · doi:10.1016/j.compchemeng.2013.03.026 · Cited by 14
“…this model for 8 A. Mošat’ et al. / Computers and C One possible scenario for drug fate modeling in the whole body s to determine the drug transport parameters by in vitro measure- ents, for instance with tissue-to-plasma partitioning coefficients Haritova & Fink-Gremmels, 2010; Schmitt, 2008).”
Background
The acute effects of daily nicotine intake on heart rate – A toxicokinetic and toxicodynamic modelling study
Gajewska, M., Worth, A. P., Urani, C., Briesen, H., & Schramm, K. ‐. (2014) · Regulatory Toxicology and Pharmacology · doi:10.1016/j.yrtph.2014.07.015 · Cited by 14
Physiologically based toxicokinetic modelling as a tool to assess target organ toxicity in route-to-route extrapolation—The case of coumarin
Mielke, H., Abraham, K., Götz, M. E., Vieth, B., Lampen, A., Luch, A., & Gundert‐Remy, U. (2011) · Toxicology Letters · doi:10.1016/j.toxlet.2011.01.022 · Cited by 14
Environmental Sorption Behavior of Ionic and Ionizable Organic Chemicals
Henneberger, L., & Goss, K. (2019) · Reviews of Environmental Contamination and Toxicology · doi:10.1007/398_2019_37 · Cited by 15
Prediction of Carboxylesterase 1-mediated In Vivo Drug Interaction between Methylphenidate and Cannabinoids using Static and Physiologically Based Pharmacokinetic Models
Qian, Y., & Markowitz, J. S. (2022) · Drug Metabolism and Disposition · doi:10.1124/dmd.121.000823 · Cited by 14
Physiologically based pharmacokinetic (PBPK) modeling of flurbiprofen in different CYP2C9 genotypes
Whang, S.-S., Cho, C., Jung, E. H., Kang, P., Park, H.-J., Lee, Y. J., Choi, C., Bae, J., Kim, H. S., Jang, C., et al. (2022) · Archives of Pharmacal Research · doi:10.1007/s12272-022-01403-4 · Cited by 14
“Schmitt (2008) and PKSim® standard method (Hindmarsh et al.”
Computational strategy for quantifying human pesticide exposure based upon a saliva measurement
Timchalk, C. A., Weber, T. J., & Smith, J. N. (2015) · Frontiers in Pharmacology · doi:10.3389/fphar.2015.00115 · Cited by 14
“Numerous partitioning algorithms exist (Poulin and Krishnan, 1995; Rodgers et al., 2005; Schmitt, 2008; Peyret et al., 2010).”
BackgroundMethodInfluential
A simple physiologically based pharmacokinetic model evaluating the effect of anti-nicotine antibodies on nicotine disposition in the brains of rats and humans
Saylor, K., & Zhang, C. (2016) · Toxicology and Applied Pharmacology · doi:10.1016/j.taap.2016.07.017 · Cited by 14
“…placed on the accuracy of both the venous and arterial blood concentrations due to the large variability in both calculated (Poulin and Theil, 2000; Schmitt, 2008; Peyret et al., 2010) and experimentally determined (Gabrielsson and Bondesson, 1987; Benowitz et al., 1990; Plowchalk et al., 1992;…”
Background
A minimal physiologically based pharmacokinetic model for high-dose methotrexate
Pesenti, G., Foppoli, M., & Manca, D. (2021) · Cancer Chemotherapy and Pharmacology · doi:10.1007/s00280-021-04305-2 · Cited by 13
Advances in computational methods along the exposure to toxicological response paradigm
El-Masri, H. A., Friedman, K. P., Isaacs, K., & Wetmore, B. A. (2022) · Toxicology and Applied Pharmacology · doi:10.1016/j.taap.2022.116141 · Cited by 14
Physiologically Based Pharmacokinetic (PBPK) Modeling of Lornoxicam: Exploration of doses for CYP2C9 Genotypes and Patients with Cirrhosis
Jeong, S., Jang, J.-H., & Lee, Y. (2022) · Journal of Pharmaceutical Sciences · doi:10.1016/j.xphs.2022.08.035 · Cited by 13
Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors
D, K. H. M., Sakamoto, S., Kageyama, M., & Iijima, T. (2023) · European Journal of Drug Metabolism and Pharmacokinetics · doi:10.1007/s13318-023-00832-w · Cited by 13
“Vol.:(0123456789) * Koichi Handa ko.handa@teijin.co.jp 1 Toxicology & DMPK Research Department, Teijin Institute for Bio-Medical Research, Teijin Pharma Limited, 4-3-2 Asahigaoka, Hino-shi, Tokyo 191-8512, Japan 2 Pharmaceutical Development Coordination Department, Teijin Pharma Limited, 3-2-1, Kasumigaseki Common Gat…”
BackgroundMethodResultInfluential
Interaction of MRI Contrast Agent [Gd(DOTA)] − with Lipid Membranes: A Molecular Dynamics Study
Oliveira, A. C., Filipe, H. A. L., Geraldes, C. F. G. C., Voth, G. A., Moreno, M. J., & Loura, L. M. S. (2024) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.4c00972 · Cited by 13
Estimation of Intra-vitreal Half-Lifes in the Rabbit Eye with Semi-mechanistic Equations
Schmitt, W. (2016) · Pharmaceutical Research · doi:10.1007/s11095-016-2037-7 · Cited by 13
Self-citation
Systems Biology to Support Nanomaterial Grouping
Riebeling, C., Jungnickel, H., Luch, A., & Haase, A. (2017) · Advances in experimental medicine and biology · doi:10.1007/978-3-319-47754-1_6 · Cited by 13
Mechanistic Modeling of Placental Drug Transfer in Humans: How Do Differences in Maternal/Fetal Fraction of Unbound Drug and Placental Influx/Efflux Transfer Rates Affect Fetal Pharmacokinetics?
Liu, X. I., Green, D. J., van den Anker, J. N., Rakhmanina, N. Y., Ahmadzia, H. K., Momper, J. D., Park, K., Burckart, G. J., & Dallmann, A. (2021) · Frontiers in Pediatrics · doi:10.3389/fped.2021.723006 · Cited by 13
“(7) To refine Equation (4), Kwater,int and Kwater,cell were expressed as: Kwater,int = fu_fetus Kint,pls (8) Kwater,cell = fu_fetus Kcell,pls (9) Kint,pls is calculated according to Equation (6), while several equations were reported for predicting Kcell,pls, namely the PKSim Standard equation (24) and the equations p…”
MethodInfluential
Exposure of Nursed Infants to Maternal Treatment with Ethambutol and Rifampicin
Partosch, F., Mielke, H., Stahlmann, R., & Gundert‐Remy, U. (2018) · Basic & Clinical Pharmacology & Toxicology · doi:10.1111/bcpt.12995 · Cited by 13
Determination of Tissue to Blood Partition Coefficients for Nonvolatile Herbicides, Insecticides, and Fungicides Using Negligible Depletion Solid-Phase Microextraction (nd-SPME) and Ultrafiltration
Tremblay, R. T., Kim, D., & Fisher, J. W. (2012) · Journal of Toxicology and Environmental Health · doi:10.1080/15287394.2012.652059 · Cited by 13
“More recent predictive models aimed at ionizable compounds are available but limited to the prediction of tissue to plasma partition coefficients ( Poulin and Theil 2002 ; Rodgers and Rowland 2006 ; Schmitt 2008 ).”
Applying New Approach Methods for Toxicokinetics for Chemical Risk Assessment
Wambaugh, J. F., Friedman, K. P., Beal, M. A., Moffat, I. D., Hughes, M. F., Nong, A., Dorne, J. L. C. M., Ashraf, M. W., Barton‐Maclaren, T. S., DeVito, M. J., et al. (2025) · Chemical Research in Toxicology · doi:10.1021/acs.chemrestox.5c00161 · Cited by 14
Predictive Performance of Physiologically Based Pharmacokinetic Modelling of Beta-Lactam Antibiotic Concentrations in Adipose, Bone, and Muscle Tissues
Sutter, P. D., Cock, P. A. J. G. D., Johnson, T. N., Musther, H., Gasthuys, E., & Vermeulen, A. (2023) · Drug Metabolism and Disposition · doi:10.1124/dmd.122.001129 · Cited by 12
Physiologically-based pharmacokinetic modeling-guided rational combination of tacrolimus and voriconazole in patients with different CYP3A5 and CYP2C19 alleles
Gong, F., Hu, H., Ouyang, Y., Liao, Z., Kong, Y., Hu, J., He, H., & Zhou, Y. (2023) · Toxicology and Applied Pharmacology · doi:10.1016/j.taap.2023.116475 · Cited by 12

Authors: Schmitt, W.
Affiliations: Bayer (Germany) (DE)
Corresponding author: Schmitt, Walter
ORCID: Schmitt, Walter
Venue: Toxicology in Vitro
Publisher: Elsevier BV
Published: 2008-03
Volume: 22
Issue: 2
Pages: 457-467
ISSN: 0887-2333 (ISSN-L)
DOI: 10.1016/j.tiv.2007.09.010
OpenAlex: W2026015795
Cited by: 349
References: 38
Citations by year: 2026: 16 · 2025: 32 · 2024: 19 · 2023: 34 · 2022: 39 · 2021: 33 · 2020: 20 · 2019: 20 · 2018: 16 · 2017: 25 · 2016: 15 · 2015: 14 · 2014: 13 · 2013: 16 · 2012: 17
FWCI: 3.90
Type: journal article
Language: en
Open access: closed
Licence: www.elsevier.com/tdm/userlicense/1.0/ (tdm)
Locations: Toxicology in Vitro (publishedVersion)
PubMed (publishedVersion)
Topics: Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Interaction Studies and Fluorescence Analysis
Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Pharmacology › Pharmacogenetics and Drug Metabolism
Keywords: tissue-to-plasma partition coefficient, organic compounds, lipophilicity, tissue composition, pKa, drug compounds, mechanistic model, erythrocytes
MeSH terms: Algorithms, Animals, Chemistry, Physical, Hydrogen-Ion Concentration, Lipids, Phospholipids, Plasma, Proteins, Tissue Distribution, Models, Statistical, Xenobiotics, Extracellular Fluid, Rats, Chemical Phenomena

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

General approach for the calculation of tissue to plasma partition coefficients

Abstract

Overview

Integrity signals

Verification

Claims the paper makes

Claims other papers make about this one

Citations

Cites

Cited by

Related

Metadata

Record

About these checks