Correction to “An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats”

Liver and Plasma Concentrations of Food Chemicals after Virtual Oral Doses Extrapolated Using <i>in Silico</i> Estimated Input Pharmacokinetic Parameters to Confirm Reported Liver Toxicity in Rats

“…The values of Fa•Fg and ka, V1, and CLh,int for the 56 food chemicals tested were generated in silico using estimation methods based on physicochemical properties, 10,20) as shown in Table 1.…”

“…The input parameters for the rat PBPK models (i.e., FaFg, ka, V1, and CLh,int) were calculated using chemical descriptors calculated in silico, 10,20) as shown in Table 1. The hepatic and plasma Cmax and AUC values of a variety of food chemicals were estimated using simplified PBPK models consisting of chemical receptor (gut), metabolizing (liver), excreting (kidney), and central (main) compartments with two sets of FaFg values, namely, in silico estimation based on the in vitro permeability (FaFg, Caco-2 model) 21) or derived from the direct machine learning system with no reference to empirical values (FaFg, machine learning), 12) as described previously.…”

“…The values used in this study for the hepatic/renal volumes and the hepatic/renal blood flow rates (Qh/Qr), respectively, in rats were 8.5 mL, 3.7 mL, 0.853 L/h, and 0.853 L/h. 10,20) A set of differential equations representing the simplified PBPK model 10,20) was solved to derive the plasma and hepatic Cmax and AUC values from 0 to 24 h after a single virtual 1.0 mg/kg dose of test chemicals. Correlations with hepatic LOEL levels were evaluated using Prism 9 software (GraphPad Software, La Jolla, CA, USA).…”