Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships
Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R 2 = 0.96, and a five-parameter correlation was found for class 2 toxins w...
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| Veröffentlicht in: | Journal of Chemical Information and Computer Sciences 2001-09, Vol.41 (5), p.1162-1176 |
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| container_end_page | 1176 |
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| container_issue | 5 |
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| container_title | Journal of Chemical Information and Computer Sciences |
| container_volume | 41 |
| creator | Katritzky, Alan R Tatham, Douglas B Maran, Uko |
| description | Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R 2 = 0.96, and a five-parameter correlation was found for class 2 toxins with R 2 = 0.92. A five-parameter correlation for class 3 toxins had R 2 = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins. |
| doi_str_mv | 10.1021/ci010011r |
| format | Article |
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A two-parameter correlation was found for class 1 toxins with R 2 = 0.96, and a five-parameter correlation was found for class 2 toxins with R 2 = 0.92. A five-parameter correlation for class 3 toxins had R 2 = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins.</description><identifier>ISSN: 0095-2338</identifier><identifier>EISSN: 1549-960X</identifier><identifier>DOI: 10.1021/ci010011r</identifier><identifier>PMID: 11604018</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Animals ; Databases, Factual ; Models, Biological ; Poecilia ; Quantitative Structure-Activity Relationship ; Water Pollutants, Chemical - classification ; Water Pollutants, Chemical - toxicity</subject><ispartof>Journal of Chemical Information and Computer Sciences, 2001-09, Vol.41 (5), p.1162-1176</ispartof><rights>Copyright © 2001 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a349t-4b9d3d09aab118380730488c35fea0505e7b5afbd84b77abcaeb95379131d4e63</citedby><cites>FETCH-LOGICAL-a349t-4b9d3d09aab118380730488c35fea0505e7b5afbd84b77abcaeb95379131d4e63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ci010011r$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ci010011r$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2765,27076,27924,27925,56738,56788</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/11604018$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Katritzky, Alan R</creatorcontrib><creatorcontrib>Tatham, Douglas B</creatorcontrib><creatorcontrib>Maran, Uko</creatorcontrib><title>Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships</title><title>Journal of Chemical Information and Computer Sciences</title><addtitle>J. Chem. Inf. Comput. Sci</addtitle><description>Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R 2 = 0.96, and a five-parameter correlation was found for class 2 toxins with R 2 = 0.92. A five-parameter correlation for class 3 toxins had R 2 = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins.</description><subject>Animals</subject><subject>Databases, Factual</subject><subject>Models, Biological</subject><subject>Poecilia</subject><subject>Quantitative Structure-Activity Relationship</subject><subject>Water Pollutants, Chemical - classification</subject><subject>Water Pollutants, Chemical - toxicity</subject><issn>0095-2338</issn><issn>1549-960X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNptkE1PAjEQhhujEfw4-AdMLx48rE7pfvVoEL9iIgoab03b7YbissW2S-A_-KNdAsGLp3kz88w7mRehMwJXBHrkWhkgAIS4PdQlScwilsLnPuoCsCTqUZp30JH3UwBKWdo7RB1CUoiB5F30M55o63QwSlT4VnvlzDxY53FpHQ4TjfvWOV2JYGyNbYlvvptWKzy2S6NMWK17g3phnK1nug6tydBWVRNEHTyWK_zatMqEdmeh8Si4RoXG6Wi3_rb19hMz9yfooBSV16fbeoze7wbj_kP0_HL_2L95jgSNWYhiyQpaABNCEpLTHDIKcZ4rmpRaQAKJzmQiSlnkscwyIZXQkiU0Y4SSItYpPUaXG1_lrPdOl3zuzEy4FSfA14nyXaIte75h542c6eKP3EbYAtEGMD7o5W4u3BdPM5olfDwccRg90c-P14zTlr_Y8EJ5PrWNq9tX_zn8C0cokGc</recordid><startdate>20010901</startdate><enddate>20010901</enddate><creator>Katritzky, Alan R</creator><creator>Tatham, Douglas B</creator><creator>Maran, Uko</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20010901</creationdate><title>Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships</title><author>Katritzky, Alan R ; Tatham, Douglas B ; Maran, Uko</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a349t-4b9d3d09aab118380730488c35fea0505e7b5afbd84b77abcaeb95379131d4e63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>Animals</topic><topic>Databases, Factual</topic><topic>Models, Biological</topic><topic>Poecilia</topic><topic>Quantitative Structure-Activity Relationship</topic><topic>Water Pollutants, Chemical - classification</topic><topic>Water Pollutants, Chemical - toxicity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Katritzky, Alan R</creatorcontrib><creatorcontrib>Tatham, Douglas B</creatorcontrib><creatorcontrib>Maran, Uko</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><jtitle>Journal of Chemical Information and Computer Sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Katritzky, Alan R</au><au>Tatham, Douglas B</au><au>Maran, Uko</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships</atitle><jtitle>Journal of Chemical Information and Computer Sciences</jtitle><addtitle>J. Chem. Inf. Comput. Sci</addtitle><date>2001-09-01</date><risdate>2001</risdate><volume>41</volume><issue>5</issue><spage>1162</spage><epage>1176</epage><pages>1162-1176</pages><issn>0095-2338</issn><eissn>1549-960X</eissn><abstract>Quantitative structure-toxicity relationships were developed for the prediction of aqueous toxicities for Poecilia reticulata (guppy) using the CODESSA treatment. A two-parameter correlation was found for class 1 toxins with R 2 = 0.96, and a five-parameter correlation was found for class 2 toxins with R 2 = 0.92. A five-parameter correlation for class 3 toxins had R 2 = 0.85. The correlations for class 4 toxins were less satisfactory. All the descriptors utilized are calculated solely from the structures of the molecules, which makes it possible to predict unavailable or unknown toxins.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>11604018</pmid><doi>10.1021/ci010011r</doi><tpages>15</tpages></addata></record> |
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| issn | 0095-2338 1549-960X |
| language | eng |
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| source | MEDLINE; ACS Publications |
| subjects | Animals Databases, Factual Models, Biological Poecilia Quantitative Structure-Activity Relationship Water Pollutants, Chemical - classification Water Pollutants, Chemical - toxicity |
| title | Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships |
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