2 Background, Tasks, Modeling Methods …
33
27. Wang Y, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang J, Xiao J,
Zhang J, Bryant SH (2010) An overview of the PubChem BioAssay resource. Nucleic Acids
Res 38:D255–D266
28. Hinchliffe A (2008) Molecular modelling for beginners, 2nd edn. Wiley, UK
29. Lewars EG (2011) Computational chemistry: introduction to the theory and applications of
molecular and quantum mechanics. Springer, Netherlands
30. Mackay D (1979) Finding fugacity feasible. Environ Sci Technol 13(10):1218–1223
31. Mackay D (2001) Multimedia environmental models: the fugacity approach, 2nd edn. CRC
Press, Boca Raton
32. Ao J, Chen J, Tian F, Cai X (2009) Application of a level IV fugacity model to simulate the
long-term fate of hexachlorocyclohexane isomers in the lower reach of Yellow River basin,
China. Chemosphere 74(3):370–376
33. Arnot JA, Mackay D, Webster E, Southwood JM (2006) Screening level risk assessment model
for chemical fate and effects in the environment. Environ Sci Technol 40(7):2316–2323
34. Coulibaly L, Labib ME, Hazen R (2004) A GIS-based multimedia watershed model: development and application. Chemosphere 55(7):1067–1080
35. Song HM, Xu LY (2011) A method of urban ecological risk assessment: combining the multimedia fugacity model and GIS. Stoch Environ Res Risk Assess 25(5):713–719
36. Escher BI, Hermens JLM (2004) Internal exposure: linking bioavailability to effects. Environ
Sci Technol 38(23):455A–462A
37. Bessems JG, Loizou G, Krishnan K, Clewell HJ III, Bernasconi C, Bois F, Coecke S, Collnot
E-M, Diembeck W, Farcal LR, Geraets L, Gundert-Remy U, Kramer N, Kuesters G, Leite SB,
Pelkonen OR, Schroeder K, Testai E, Wilk-Zasadna I, Zaldivar-Comenges J-M (2014) PBTK
modelling platforms and parameter estimation tools to enable animal-free risk assessment
Recommendations from a joint EPAA—EURL ECVAM ADME workshop. Regul Toxicol
Pharmacol 68(1):119–139
38. Blaauboer BJ (2010) Biokinetic modeling and in vitro-in vivo extrapolations. J Toxicol Environ
Health-Pt b-Crit Rev 13(2–4):242–252
39. Tan Y-M, Liao KH, Clewell HJ (2007) Reverse dosimetry: interpreting trihalomethanes
biomonitoring data using physiologically based pharmacokinetic modeling. J Expo Sci Environ
Epidemiol 17(7):591–603
40. Cui YX, Balshaw DM, Kwok RK, Thompson CL, Collman GW, Birnbaum LS (2016) The
exposome: embracing the complexity for discovery in environmental health. Environ Health
Perspect 124(8):A137–A140
41. Egeghy PP, Sheldon LS, Isaacs KK, Ozkaynak H, Goldsmith M-R, Wambaugh JF, Judson
RS, Buckley TJ (2016) Computational exposure science: an emerging discipline to support
21st-century risk assessment. Environ Health Perspect 124(6):697–702
42. Waters MD, Fostel JM (2004) Toxicogenomics and systems toxicology: aims and prospects.
Nat Rev Genet 5(12):936–948
43. Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos
RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KLH, Edwards DD, Shoichet BK, Roth
BL (2009) Predicting new molecular targets for known drugs. Nature 462(7270):175–181
44. Li J, Wu Z, Cheng F, Li W, Liu G, Tang Y (2014) Computational prediction of microRNA
networks incorporating environmental toxicity and disease etiology. Sci Rep 4:5576
45. Hong H, Zhang W, Shen J, Su Z, Ning B, Han T, Perkins R, Shi L, Tong W (2013) Critical
role of bioinformatics in translating huge amounts of next-generation sequencing data into
personalized medicine. Sci China-Life Sci 56(2):110–118
46. Zhang X, Xia P, Wang P, Yang J, Baird DJ (2018) Omics advances in ecotoxicology. Environ
Sci Technol 52(7):3842–3851
47. Zhang Q, Bhattacharya S, Andersen ME, Conolly RB (2010) Computational systems biology
and dose-response modeling in relation to new directions in toxicity testing. J Toxicol Environ
Health-Pt b-Crit Rev 13(2–4):253–276
48. Zhang Q, Bhattacharya S, Conolly RB, Clewell HJ, Kaminski NE, Andersen ME (2014) Molecular signaling network motifs provide a mechanistic basis for cellular threshold responses.
Environ Health Perspect 122(12):1261–1270
33
27. Wang Y, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang J, Xiao J,
Zhang J, Bryant SH (2010) An overview of the PubChem BioAssay resource. Nucleic Acids
Res 38:D255–D266
28. Hinchliffe A (2008) Molecular modelling for beginners, 2nd edn. Wiley, UK
29. Lewars EG (2011) Computational chemistry: introduction to the theory and applications of
molecular and quantum mechanics. Springer, Netherlands
30. Mackay D (1979) Finding fugacity feasible. Environ Sci Technol 13(10):1218–1223
31. Mackay D (2001) Multimedia environmental models: the fugacity approach, 2nd edn. CRC
Press, Boca Raton
32. Ao J, Chen J, Tian F, Cai X (2009) Application of a level IV fugacity model to simulate the
long-term fate of hexachlorocyclohexane isomers in the lower reach of Yellow River basin,
China. Chemosphere 74(3):370–376
33. Arnot JA, Mackay D, Webster E, Southwood JM (2006) Screening level risk assessment model
for chemical fate and effects in the environment. Environ Sci Technol 40(7):2316–2323
34. Coulibaly L, Labib ME, Hazen R (2004) A GIS-based multimedia watershed model: development and application. Chemosphere 55(7):1067–1080
35. Song HM, Xu LY (2011) A method of urban ecological risk assessment: combining the multimedia fugacity model and GIS. Stoch Environ Res Risk Assess 25(5):713–719
36. Escher BI, Hermens JLM (2004) Internal exposure: linking bioavailability to effects. Environ
Sci Technol 38(23):455A–462A
37. Bessems JG, Loizou G, Krishnan K, Clewell HJ III, Bernasconi C, Bois F, Coecke S, Collnot
E-M, Diembeck W, Farcal LR, Geraets L, Gundert-Remy U, Kramer N, Kuesters G, Leite SB,
Pelkonen OR, Schroeder K, Testai E, Wilk-Zasadna I, Zaldivar-Comenges J-M (2014) PBTK
modelling platforms and parameter estimation tools to enable animal-free risk assessment
Recommendations from a joint EPAA—EURL ECVAM ADME workshop. Regul Toxicol
Pharmacol 68(1):119–139
38. Blaauboer BJ (2010) Biokinetic modeling and in vitro-in vivo extrapolations. J Toxicol Environ
Health-Pt b-Crit Rev 13(2–4):242–252
39. Tan Y-M, Liao KH, Clewell HJ (2007) Reverse dosimetry: interpreting trihalomethanes
biomonitoring data using physiologically based pharmacokinetic modeling. J Expo Sci Environ
Epidemiol 17(7):591–603
40. Cui YX, Balshaw DM, Kwok RK, Thompson CL, Collman GW, Birnbaum LS (2016) The
exposome: embracing the complexity for discovery in environmental health. Environ Health
Perspect 124(8):A137–A140
41. Egeghy PP, Sheldon LS, Isaacs KK, Ozkaynak H, Goldsmith M-R, Wambaugh JF, Judson
RS, Buckley TJ (2016) Computational exposure science: an emerging discipline to support
21st-century risk assessment. Environ Health Perspect 124(6):697–702
42. Waters MD, Fostel JM (2004) Toxicogenomics and systems toxicology: aims and prospects.
Nat Rev Genet 5(12):936–948
43. Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos
RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KLH, Edwards DD, Shoichet BK, Roth
BL (2009) Predicting new molecular targets for known drugs. Nature 462(7270):175–181
44. Li J, Wu Z, Cheng F, Li W, Liu G, Tang Y (2014) Computational prediction of microRNA
networks incorporating environmental toxicity and disease etiology. Sci Rep 4:5576
45. Hong H, Zhang W, Shen J, Su Z, Ning B, Han T, Perkins R, Shi L, Tong W (2013) Critical
role of bioinformatics in translating huge amounts of next-generation sequencing data into
personalized medicine. Sci China-Life Sci 56(2):110–118
46. Zhang X, Xia P, Wang P, Yang J, Baird DJ (2018) Omics advances in ecotoxicology. Environ
Sci Technol 52(7):3842–3851
47. Zhang Q, Bhattacharya S, Andersen ME, Conolly RB (2010) Computational systems biology
and dose-response modeling in relation to new directions in toxicity testing. J Toxicol Environ
Health-Pt b-Crit Rev 13(2–4):253–276
48. Zhang Q, Bhattacharya S, Conolly RB, Clewell HJ, Kaminski NE, Andersen ME (2014) Molecular signaling network motifs provide a mechanistic basis for cellular threshold responses.
Environ Health Perspect 122(12):1261–1270