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68. Peyret T, Krishnan K (2011) QSARs for PBPK modelling of environmental contaminants. SAR
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69. Peyret T, Poulin P, Krishnan K (2010) A unified algorithm for predicting partition coefficients for PBPK modeling of drugs and environmental chemicals. Toxicol Appl Pharmacol
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70. Tan YM, Worley RR, Leonard JA, Fisher JW (2018) Challenges associated with applying
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75. Lipscomb JC, Poet TS (2008) In vitro measurements of metabolism for application in pharmacokinetic modeling. Pharmacol Ther 118(1):82–103
76. Sweeney LM, Himmelstein MW, Gargas ML (2001) Development of a preliminary physiologically based toxicokinetic (PBTK) model for 1,3-butadiene risk assessment. Chem Biol Interact
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77. Johanson G, Filser JG (1996) PBPK model for butadiene metabolism to epoxides: quantitative
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79. Martin SA, McLanahan ED, Bushnell PJ, Hunter ES 3rd, El-Masri H (2015) Species extrapolation of life-stage physiologically-based pharmacokinetic (PBPK) models to investigate the
developmental toxicology of ethanol using in vitro to in vivo (IVIVE) methods. Toxicol Sci
143(2):512–535
80. Campbell J, Van Landingham C, Crowell S, Gentry R, Kaden D, Fiebelkorn S, Loccisano
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81. Mirsky HP, Cressman RF Jr, Ladics GS (2013) Comparative assessment of multiple criteria
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Pharmacol 67(2):232–239
82. Song P, Herman RA, Kumpatla S (2014) Evaluation of global sequence comparison and oneto-one FASTA local alignment in regulatory allergenicity assessment of transgenic proteins in
food crops. Food Chem Toxicol 71:142–148
83. Pearson WR (2016) Finding protein and nucleotide similarities with FASTA. Curr Protoc
Bioinform 53(1):3–9
84. Silvanovich A, Bannon G, McClain S (2009) The use of E-scores to determine the quality of
protein alignments. Regul Toxicol Pharmacol 54(3 Suppl):S26–S31
85. Willett PB, Barnard JM, Downs GM (1998) Chemical similarity searching. J Chem Inf Comput
Sci 38(6):983–996
P. Volarath et al.
66. FDA (2018) U.S. FDA GRAS Substances (SCOGS) Database. https://www.fda.gov/food/
ingredientspackaginglabeling/gras/scogs/default.htm
67. Price K, Krishnan K (2011) An integrated QSAR-PBPK modelling approach for predicting
the inhalation toxicokinetics of mixtures of volatile organic chemicals in the rat. SAR QSAR
Environ Res 22(1–2):107–128
68. Peyret T, Krishnan K (2011) QSARs for PBPK modelling of environmental contaminants. SAR
QSAR Environ Res 22(1–2):129–169
69. Peyret T, Poulin P, Krishnan K (2010) A unified algorithm for predicting partition coefficients for PBPK modeling of drugs and environmental chemicals. Toxicol Appl Pharmacol
249(3):197–207
70. Tan YM, Worley RR, Leonard JA, Fisher JW (2018) Challenges associated with applying
physiologically based pharmacokinetic modeling for public health decision-making. Toxicol
Sci 162(2):341–348
71. Pearce R, Woodrow Setzer R, Strope C, Sipes N, Wambaugh J (2017) HTTK: R package for
high-throughput toxicokinetics. J Stat Softw 79(4):1–26
72. ScitoVation. PLETHEM 2017 (cited 2017). Available from http://www.scitovation.com/
plethem.html
73. Bale AS, Kenyon E, Flynn TJ, Lipscomb JC, Mendrick DL, Hartung T, Patton GW (2014)
Correlating in vitro data to in vivo findings for risk assessment. ALTEX 31(1):79–90
74. Barter ZE, Bayliss MK, Beaune PH, Boobis AR, Carlile DJ, Edwards RJ, Houston JB, Lake
BG, Lipscomb JC, Pelkonen OR, Tucker GT, Rostami-Hodjegan A (2007) Scaling factors for
the extrapolation of in vivo metabolic drug clearance from in vitro data: reaching a consensus
on values of human microsomal protein and hepatocellularity per gram of liver. Curr Drug
Metab 8(1):33–45
75. Lipscomb JC, Poet TS (2008) In vitro measurements of metabolism for application in pharmacokinetic modeling. Pharmacol Ther 118(1):82–103
76. Sweeney LM, Himmelstein MW, Gargas ML (2001) Development of a preliminary physiologically based toxicokinetic (PBTK) model for 1,3-butadiene risk assessment. Chem Biol Interact
135–136:303–322
77. Johanson G, Filser JG (1996) PBPK model for butadiene metabolism to epoxides: quantitative
species differences in metabolism. Toxicology 113(1–3):40–47
78. Kohn MC, Melnick RL (2000) The privileged access model of 1,3-butadiene disposition.
Environ Health Perspect 108(Suppl 5):911–917
79. Martin SA, McLanahan ED, Bushnell PJ, Hunter ES 3rd, El-Masri H (2015) Species extrapolation of life-stage physiologically-based pharmacokinetic (PBPK) models to investigate the
developmental toxicology of ethanol using in vitro to in vivo (IVIVE) methods. Toxicol Sci
143(2):512–535
80. Campbell J, Van Landingham C, Crowell S, Gentry R, Kaden D, Fiebelkorn S, Loccisano
A, Clewell H (2015) A preliminary regional PBPK model of lung metabolism for improving species dependent descriptions of 1,3-butadiene and its metabolites. Chem Biol Interact
238:102–110
81. Mirsky HP, Cressman RF Jr, Ladics GS (2013) Comparative assessment of multiple criteria
for the in silico prediction of cross-reactivity of proteins to known allergens. Regul Toxicol
Pharmacol 67(2):232–239
82. Song P, Herman RA, Kumpatla S (2014) Evaluation of global sequence comparison and oneto-one FASTA local alignment in regulatory allergenicity assessment of transgenic proteins in
food crops. Food Chem Toxicol 71:142–148
83. Pearson WR (2016) Finding protein and nucleotide similarities with FASTA. Curr Protoc
Bioinform 53(1):3–9
84. Silvanovich A, Bannon G, McClain S (2009) The use of E-scores to determine the quality of
protein alignments. Regul Toxicol Pharmacol 54(3 Suppl):S26–S31
85. Willett PB, Barnard JM, Downs GM (1998) Chemical similarity searching. J Chem Inf Comput
Sci 38(6):983–996