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Prediction of the Daphnia acute toxicity from heterogeneous data
Two descriptors (log( P ow), ‘hardness’) were selected to predict the Daphnia acute toxicity of a training set of heterogeneous chemical compounds. The data were extracted from 523 notification files about new chemicals stored at the French Department of Environment. The selection of the descriptors...
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| Published in: | Chemosphere (Oxford) 2001-07, Vol.44 (3), p.407-422 |
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| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
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| cites | cdi_FETCH-LOGICAL-c519t-1d6f13517e1a9fcf4967010273b5c1842ab65f5cc9e3037619dbd2f0ab0ae2903 |
| container_end_page | 422 |
| container_issue | 3 |
| container_start_page | 407 |
| container_title | Chemosphere (Oxford) |
| container_volume | 44 |
| creator | Faucon, J.C. Bureau, R. Faisant, J. Briens, F. Rault, S. |
| description | Two descriptors (log(
P
ow), ‘hardness’) were selected to predict the
Daphnia acute toxicity of a training set of heterogeneous chemical compounds. The data were extracted from 523 notification files about new chemicals stored at the French Department of Environment. The selection of the descriptors was carried out using a statistical method coupling ordinary least square (OLS) regression and genetic algorithm (GA). The validity limits for the final equation are discussed by comparing the actual and predicted activities of several compounds. The study points out the interest of the ‘hardness’ parameter for quantitative structure–activity relationships (QSAR) with a heterogeneous data set. |
| doi_str_mv | 10.1016/S0045-6535(00)00301-5 |
| format | article |
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Daphnia acute toxicity of a training set of heterogeneous chemical compounds. The data were extracted from 523 notification files about new chemicals stored at the French Department of Environment. The selection of the descriptors was carried out using a statistical method coupling ordinary least square (OLS) regression and genetic algorithm (GA). The validity limits for the final equation are discussed by comparing the actual and predicted activities of several compounds. 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Psychology</subject><subject>Genetic algorithm</subject><subject>Hardness</subject><subject>log( Pow)</subject><subject>Models, Genetic</subject><subject>Models, Theoretical</subject><subject>QSAR</subject><subject>Reference Values</subject><subject>Regression Analysis</subject><subject>Risk Assessment</subject><subject>Structure-Activity Relationship</subject><subject>Toxicity Tests - statistics & numerical data</subject><subject>Water - chemistry</subject><subject>Water Pollutants, Chemical - toxicity</subject><issn>0045-6535</issn><issn>1879-1298</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><recordid>eNqFkcFOGzEQhi0EgpTyCKC9gNrDtjNre3d9goq2gBSplVrOltc7JkbJOtgOKm_fJYnIkdNcvn_m1zeMnSJ8QcD66x8AIctacvkJ4DMAByzlHptg26gSK9Xus8kbcsQ-pPQIMAalOmRHiEIqFPWEXf2O1HubfRiK4Io8o-K7Wc4GbwpjV5mKHP556_NL4WJYFDPKFMMDDRRWqehNNh_ZgTPzRCfbeczuf_74e31bTn_d3F1_m5ZWosol9rVDLrEhNMpZJ1TdAELV8E5abEVlulo6aa0iDrypUfVdXzkwHRiqFPBjdrHZu4zhaUUp64VPluZzs-6iseWi4bJ5HxSyRYliBOUGtDGkFMnpZfQLE180gn51rNeO9atADaDXjrUcc2fbA6tuQf0utZU6AudbwCRr5i6awfq04wRWUFc4cpcbjkZvz56iTtbTYMeHRLJZ98G_U-U_WkGXCg</recordid><startdate>20010701</startdate><enddate>20010701</enddate><creator>Faucon, J.C.</creator><creator>Bureau, R.</creator><creator>Faisant, J.</creator><creator>Briens, F.</creator><creator>Rault, S.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</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><scope>7ST</scope><scope>C1K</scope><scope>SOI</scope><scope>7QH</scope><scope>7U7</scope><scope>7UA</scope><scope>F1W</scope><scope>H97</scope><scope>L.G</scope></search><sort><creationdate>20010701</creationdate><title>Prediction of the Daphnia acute toxicity from heterogeneous data</title><author>Faucon, J.C. ; Bureau, R. ; Faisant, J. ; Briens, F. ; Rault, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c519t-1d6f13517e1a9fcf4967010273b5c1842ab65f5cc9e3037619dbd2f0ab0ae2903</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>Animal, plant and microbial ecology</topic><topic>Animals</topic><topic>Applied ecology</topic><topic>Biological and medical sciences</topic><topic>Daphnia</topic><topic>Daphnia acute toxicity</topic><topic>DNA Damage</topic><topic>Dose-Response Relationship, Drug</topic><topic>Ecotoxicology, biological effects of pollution</topic><topic>Effects of pollution and side effects of pesticides on protozoa and invertebrates</topic><topic>Forecasting</topic><topic>France</topic><topic>Fundamental and applied biological sciences. 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| fulltext | fulltext |
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| ispartof | Chemosphere (Oxford), 2001-07, Vol.44 (3), p.407-422 |
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| source | ScienceDirect Freedom Collection |
| subjects | Animal, plant and microbial ecology Animals Applied ecology Biological and medical sciences Daphnia Daphnia acute toxicity DNA Damage Dose-Response Relationship, Drug Ecotoxicology, biological effects of pollution Effects of pollution and side effects of pesticides on protozoa and invertebrates Forecasting France Fundamental and applied biological sciences. Psychology Genetic algorithm Hardness log( Pow) Models, Genetic Models, Theoretical QSAR Reference Values Regression Analysis Risk Assessment Structure-Activity Relationship Toxicity Tests - statistics & numerical data Water - chemistry Water Pollutants, Chemical - toxicity |
| title | Prediction of the Daphnia acute toxicity from heterogeneous data |
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