16
Z. Wang and J. Chen
Keywords Computational toxicology · Chemicals risk assessment · Digitization ·
Fugacity models · PBTK · Systems toxicology · Theoretical and computational
chemistry · Molecular model · QSAR
Abbreviations
3R
Replacement, reduction, and refinement
ABMs
Agent/individual-based models
AM1
Austin model 1
AMBER
Assisted Model Building with Energy Refinement
AO
Adverse outcome
AOP
Adverse outcome pathway
CAS
Chemical abstract service
CC
Coupled-cluster
CGenFF
CHARMM General Force Field
CHARMM Chemistry at HARvard Molecular Mechanics
CI
Configuration interaction
CSBP
Computational systems biology pathway
DFT
Density functional theory
DNA
Deoxyribonucleic acid
EPA
Environmental Protection Agency
ESD
Emission scenario documents
EU
European Union
FF
Force field
GAFF
General AMBER Force Field
HF
Hartree–Fock
HTS
High-throughput screening
IVIVE
In vitro–in vivo extrapolation
KE
Key event
MD
Molecular dynamics
MIE
Molecular initiating event
MM
Molecular mechanics
MNDO
Modified neglect of diatomic overlap
MP
Many-body perturbation
Nrf2
Nuclear factor erythroid 2-related factor 2
OECD
Organization of Economic Cooperation and Development
OSIRIS
Optimized Strategies for Risk Assessment of Industrial Chemicals
through Integration of Non-test and Test Information
PBDE
Polybrominated diphenyl ester
PBTK
Physiologically based toxicokinetics
QM
Quantum mechanics