COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS
The electron-conformational (EC) method is employed for the toxicophore (Tph) identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens. The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity....
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| Format: | Article |
| Language: | English |
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Academy of Sciences of Moldova, Institute of Chemistry
2012-06-01
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| Series: | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| Subjects: | |
| Online Access: | http://www.cjm.asm.md/sites/default/files/article_files/Gorinchoy%20027%20.pdf |
| _version_ | 1818619211849662464 |
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| author | Natalia N. Gorinchoy Isaac B. Bersuker |
| author_facet | Natalia N. Gorinchoy Isaac B. Bersuker |
| author_sort | Natalia N. Gorinchoy |
| collection | DOAJ |
| description | The electron-conformational (EC) method is employed for the toxicophore (Tph) identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens. The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity. EC parameters are evaluated on the base of conformational analysis and ab initio electronic structure calculations
(including solvent influence). The Tph consists of four sites which in this series of compounds are represented by three carbon and one oxygen atoms, but may be any other atoms that have the same electronic and geometric features within the tolerance limits. The regression model taking into consideration the Tph flexibility, anti-Tph shielding, and influence of out-of-Tph functional groups predicts well the experimental values of toxicity (R2 = 0.93) with a reasonable leaveone- out cross-validation. |
| first_indexed | 2024-12-16T17:33:53Z |
| format | Article |
| id | doaj.art-2e37db55cec04ac4827779374694bc9e |
| institution | Directory Open Access Journal |
| issn | 1857-1727 2345-1688 |
| language | English |
| last_indexed | 2024-12-16T17:33:53Z |
| publishDate | 2012-06-01 |
| publisher | Academy of Sciences of Moldova, Institute of Chemistry |
| record_format | Article |
| series | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| spelling | doaj.art-2e37db55cec04ac4827779374694bc9e2022-12-21T22:22:51ZengAcademy of Sciences of Moldova, Institute of ChemistryChemistry Journal of Moldova: General, Industrial and Ecological Chemistry1857-17272345-16882012-06-0171145156COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTSNatalia N. Gorinchoy 0Isaac B. Bersuker1Institute of Chemistry, Academy of Sciences of Moldova, Academiei str. 3, MD 2028 Kishinev, Republic of MoldovaDepartment of Chemistry & Biochemistry, The University of Texas at Austin, Austin, Texas 78712, USAThe electron-conformational (EC) method is employed for the toxicophore (Tph) identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens. The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity. EC parameters are evaluated on the base of conformational analysis and ab initio electronic structure calculations (including solvent influence). The Tph consists of four sites which in this series of compounds are represented by three carbon and one oxygen atoms, but may be any other atoms that have the same electronic and geometric features within the tolerance limits. The regression model taking into consideration the Tph flexibility, anti-Tph shielding, and influence of out-of-Tph functional groups predicts well the experimental values of toxicity (R2 = 0.93) with a reasonable leaveone- out cross-validation.http://www.cjm.asm.md/sites/default/files/article_files/Gorinchoy%20027%20.pdfStructure-activity relationshipsElectron-conformational methodToxicity screening and predictionfragrance allergens |
| spellingShingle | Natalia N. Gorinchoy Isaac B. Bersuker COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry Structure-activity relationships Electron-conformational method Toxicity screening and prediction fragrance allergens |
| title | COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS |
| title_full | COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS |
| title_fullStr | COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS |
| title_full_unstemmed | COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS |
| title_short | COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS |
| title_sort | computer based prediction of toxicity using the electron conformational method application to fragrance allergens and other environmental pollutants |
| topic | Structure-activity relationships Electron-conformational method Toxicity screening and prediction fragrance allergens |
| url | http://www.cjm.asm.md/sites/default/files/article_files/Gorinchoy%20027%20.pdf |
| work_keys_str_mv | AT nataliangorinchoy computerbasedpredictionoftoxicityusingtheelectronconformationalmethodapplicationtofragranceallergensandotherenvironmentalpollutants AT isaacbbersuker computerbasedpredictionoftoxicityusingtheelectronconformationalmethodapplicationtofragranceallergensandotherenvironmentalpollutants |