Abstract:
:Abstract In 1993, an international project on QSAR has been started with funding from the Commission of the European Union. The first part of the project is focused on preparing an overview of existing models for the prediction of environmental parameters such as bioconcentration, sorption, degradation and ecotoxicity. Emphasis will be given to defining the limitations of the models. Since all models, including QSARs, have their limitations, it is important that these limitations are known in case QSARs are actually used and applied within the risk assessment context. The second part of the project is directed towards experimental research on new developments with emphasis on the use of multivariate techniques and quantum chemical properties. In this short paper, a general outline of the project will be given, as well as some first results. Results of experimental work within this project will be published in the proceedings of the 6th International Workshop on QSAR in Environmental Sciences and will appear in this same journal.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Hermens J,Balaz S,Damborsky J,Karcher W,Müller M,Peijnenburg W,Sabljic A,Sjöström Mdoi
10.1080/10629369508234006subject
Has Abstractpub_date
1995-09-01 00:00:00pages
223-36issue
3eissn
1062-936Xissn
1029-046Xjournal_volume
3pub_type
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journal_title:SAR and QSAR in environmental research
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abstract::Juvenile hormone esterase (JHE) plays a key role in the development and metamorphosis of holometabolous insects. Its inhibitors could possibly be targeted for insect control. Conversely, JHE may also be involved in endocrine disruption by xenobiotics, resulting in detrimental effects in beneficial insects. There is th...
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abstract::The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization. However, already e...
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abstract::A quantitative structure-activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these amides and their repellency against Aedes aegypti. Sketches and optimizations of molecular structures were achieved by the...
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pub_type: 杂志文章,评审
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abstract::Combining our previous QSAR work with recent high-level quantum mechanical calculations, a plausible mechanism for the mutagenic activity of halogenated furanones (so called MX compounds) in Salmonella typhimurium TA100 tester strain is proposed. The mechanism involves one-electron reduction as a key step and it seems...
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abstract::COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targe...
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