| Physicochemical and graph theoretical descriptors in developmental toxicity SAR: a comparative study. | |
| | |
MedLine Citation:
|
PMID: 11328709 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
|
Chemical insults to the developing fetus can lead to growth retardation, malformation, death, and functional deficits. The present study seeks to determine if physicochemical and/or graph theoretical parameters can be used to determine a structure-activity relationship (SAR) for developmental toxicity, and if consistency is observed among the selected features. The biological data utilized consists of a diverse series of compounds evaluated within the Chernoff-Kavlock in vivo mouse assay. Physicochemical parameters calculated correspond to electronic, steric, and transport properties. Graph theoretical parameters calculated include the simple, valence, and kappa indices. Both sets of parameters were independently applied to derive SARs in order to compare the quality of the respective models. Multiple random sampling, without replacement, was utilized to obtain ten training/test partitions. Models were built by linear discriminant analysis, decision trees, and neural networks respectively. Comparisons on identical sets of data were carried out to determine if any of the model building procedures had a significant advantage in terms of predictive performance. Furthermore, comparison of the features selected within and across the model building processes led to the determination of model consistency. Our results indicate that consistent features related to developmental toxicity are observed and that both physicochemical and graph theoretical parameters have equal utility. |
| | |
Authors:
|
O T Macina; N B Sussman; H G Claycamp; S G Grant |
Related Documents
:
|
7508549 - International commission for protection against environmental mutagens and carcinogens.... 12387389 - Modes of action in ecotoxicology: their role in body burdens, species sensitivity, qsar... 19118609 - Pharmaceuticals in the environment: good practice in predicting acute ecotoxicological ... 19005789 - Polar narcosis: designing a suitable training set for qsar studies. 3289909 - Absorption and distribution of xenobiotics. 10879819 - The biodegradability and microbial toxicity testing of lubricants--some recommendations. 19997119 - Simultaneous estimation of input functions: an empirical study. 2016209 - Development of a model to predict forage intake by grazing cattle. 16724229 - The evolution of a kleptoparasitic system under adaptive dynamics. |
Publication Detail:
|
Type: Comparative Study; Journal Article; Research Support, U.S. Gov't, P.H.S. |
Journal Detail:
|
Title: SAR and QSAR in environmental research Volume: 11 ISSN: 1062-936X ISO Abbreviation: SAR QSAR Environ Res Publication Date: 2001 Feb |
Date Detail:
|
Created Date: 2001-04-30 Completed Date: 2001-06-14 Revised Date: 2008-11-21 |
Medline Journal Info:
|
Nlm Unique ID: 9440156 Medline TA: SAR QSAR Environ Res Country: England |
Other Details:
|
Languages: eng Pagination: 345-62 Citation Subset: IM |
Affiliation:
|
Department of Environmental and Occupational Health, Graduate School of Public Health, University of Pittsburgh, 260 Kappa Drive, Pittsburgh, PA 15238 USA. macina+@pitt.edu |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
Animals Chemistry, Physical Databases, Factual Female Humans Mice Models, Theoretical* Physicochemical Phenomena Pregnancy Structure-Activity Relationship Teratogens / pharmacology, toxicity* Toxicity Tests / methods, statistics & numerical data |
| Grant Support | |
ID/Acronym/Agency:
|
1-55(ESO9460-01 AI/ES/NIEHS NIH HHS |
| Chemical | |
Reg. No./Substance:
|
0/Teratogens |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: An ab initio investigation of 2-amino-2-imidazoline: a key moiety in chemical and biochemical proces...
Next Document: Molecular similarity based estimation of properties: a comparison of structure spaces and property s...