Title
Computer-modeling-based QSARs for analyzing experimental data on biotransformation and toxicity
Author
Soffers, A.E.M.F.
Boersma, M.G.
Vaes, W.H.J.
Vervoort, J.
Tyrakowska, B.
Hermens, J.L.M.
Rietjens, I.M.C.M.
Centraal Instituut voor Voedingsonderzoek TNO TNO Voeding
Publication year
2001
Abstract
Over the past decades the description of quantitative structure-activity relationships (QSARs) has been undertaken in order to find predictive models and/or mechanistic explanations for chemical as well as biological activities. This includes QSAR studies in toxicology. In an approach beyond the classical QSAR approaches, attempts have been made to define parameters for the QSAR studies on the basis of quantum mechanical computer calculations. The conversion of relatively small xenobiotics within the active sites of biotransformation enzymes can be expected to follow the general rules of chemistry. This makes the description of QSARs on the basis of only one parameter, chosen on the basis of insight in the mechanism, feasible. In contrast, toxicological endpoints can very often be the result of more than one physico-chemical interaction of the compound with the model system of interest. Therefore the description of quantitative structure-toxicity relationships often does not follow a one-descriptor mechanistic approach but starts from the other end, describing QSARs by multi-parameter approaches. The present paper focuses on the possibilities and restrictions of using computer-based QSAR modeling for analyzing experimental toxicological data, with emphasis on examples from the field of biotransformation and toxicity. © 2001 Elsevier Science Ltd. All rights reserved. Chemicals/CAS: Hazardous Substances
Subject
Biotransformation
Molecular orbital descriptors
Quantitative structure-activity relationships (QSARs)
Quantum mechanical computer calculations
Toxicity
Biotransformation
Chemical reaction
Chemical structure
Computer model
Conference paper
Experiment
Information processing
Quantitative structure activity relation
Toxicity
Animal Testing Alternatives
Animals
Biotransformation
Computer Simulation
Hazardous Substances
Humans
Models, Molecular
Molecular Structure
Quantitative Structure-Activity Relationship
Toxicology
To reference this document use:
http://resolver.tudelft.nl/uuid:55ebf63b-9326-4675-a2b9-73c581474acb
DOI
https://doi.org/10.1016/s0887-2333(01)00060-1
TNO identifier
236243
ISSN
0887-2333
Source
Toxicology in Vitro, 15 (4-5), 539-551
Document type
article