Modeling of Structure-Toxicity Relationship of Alkyl Metal Compounds by Integration of Complex Structural Information
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CONTRIBUTORS:
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JOURNAL:
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Therapeutics: Pharmacology and Clinical Toxicology,
X(1),
110 -
114.
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YEAR:
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2006
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PUB TYPE:
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Journal Article
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SUBJECT(S):
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chemistry - computational; chemistry - inorganic; chemistry - organic; informatics - models implementation; mathematics - modeling; medicine - informatics
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DISCIPLINE:
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Pharmacy
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HTTP:
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http://lori.academicdirect.org/works/?id=56
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LANGUAGE:
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Romanian
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PUB ID:
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103-435-960
(Last edited on
2007/07/06 07:41:25 GMT-6)
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SPONSOR(S):
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ABSTRACT:
Alkyl metal compounds are ubiquitously toxins, known to be immunotoxic and/or neurotoxic. Starting with the complex information offered by the molecular structure of ten alkyl metal compounds, theirs toxicity was model by applying an original methodology. The obtained models were evaluated and validated by means of correlation coefficients, statistical parameters of models, and by cross-validation correlation coefficients. The model with the highest predictive ability (r2cv(loo) = 0.9965) shows that the toxicity of alkyl metal compounds is alike geometrical and topological, depend on the mass and partial change, and is related with mechanical work of property and its field.
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