NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID
In our study the dataset containing 489 pesticides and their active substances of different classes of organic compounds was used for analysis. For compounds of analyzed dataset the values of lipophilicity, water solubility, toxicity, bioavailability and mutagenicity were predicted by developed QSAR...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Academy of Sciences of Moldova, Institute of Chemistry
2013-06-01
|
| Series: | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| Subjects: | |
| Online Access: | http://www.cjm.asm.md/sites/default/files/article_files/Kolumbin%2095-100.pdf |
| _version_ | 1818906682818822144 |
|---|---|
| author | O.G. Kolumbin L.N. Ognichenko A.G. Artemenko P.G. Polischuk М.A. Kulinsky Е.N. Мuratov V.E. Kuz’min V.A. Bobeica |
| author_facet | O.G. Kolumbin L.N. Ognichenko A.G. Artemenko P.G. Polischuk М.A. Kulinsky Е.N. Мuratov V.E. Kuz’min V.A. Bobeica |
| author_sort | O.G. Kolumbin |
| collection | DOAJ |
| description | In our study the dataset containing 489 pesticides and their active substances of different classes of organic compounds was used for analysis. For compounds of analyzed dataset the values of lipophilicity, water solubility, toxicity, bioavailability and mutagenicity were predicted by developed QSAR models. The most environmentally hazardous substances were identified using prediction of QSAR models for pesticides. The satisfactory coincidence between the experimental values of investigated properties and their predicted values by QSAR models was obtained (coefficient of determination in the range 83-94 %). |
| first_indexed | 2024-12-19T21:43:07Z |
| format | Article |
| id | doaj.art-a37a19150a8e46b083f6be11cc6c5171 |
| institution | Directory Open Access Journal |
| issn | 1857-1727 2345-1688 |
| language | English |
| last_indexed | 2024-12-19T21:43:07Z |
| publishDate | 2013-06-01 |
| 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-a37a19150a8e46b083f6be11cc6c51712022-12-21T20:04:36ZengAcademy of Sciences of Moldova, Institute of ChemistryChemistry Journal of Moldova: General, Industrial and Ecological Chemistry1857-17272345-16882013-06-018195100NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AIDO.G. Kolumbin0L.N. Ognichenko1A.G. Artemenko2P.G. Polischuk3М.A. Kulinsky4Е.N. Мuratov5V.E. Kuz’min6V.A. Bobeica7Tiraspol State University of T.G.Shevchenko, Moldova, Tiraspol, 3300, 25 October, 128Department of Molecular Structure and Chemometrics, A.V. Bogatsky Physical-Chemical Institute National Academy of Science of Ukraine, Ukraine, Odessa, 65080, LustdorfskayaDoroga 86Department of Molecular Structure and Chemometrics, A.V. Bogatsky Physical-Chemical Institute National Academy of Science of Ukraine, Ukraine, Odessa, 65080, LustdorfskayaDoroga 86Department of Molecular Structure and Chemometrics, A.V. Bogatsky Physical-Chemical Institute National Academy of Science of Ukraine, Ukraine, Odessa, 65080, LustdorfskayaDoroga 86Department of Molecular Structure and Chemometrics, A.V. Bogatsky Physical-Chemical Institute National Academy of Science of Ukraine, Ukraine, Odessa, 65080, LustdorfskayaDoroga 86Department of Molecular Structure and Chemometrics, A.V. Bogatsky Physical-Chemical Institute National Academy of Science of Ukraine, Ukraine, Odessa, 65080, LustdorfskayaDoroga 86Department of Molecular Structure and Chemometrics, A.V. Bogatsky Physical-Chemical Institute National Academy of Science of Ukraine, Ukraine, Odessa, 65080, LustdorfskayaDoroga 86Moldova State University, Department of Industrial and Ecological Chemistry, Republic of Moldova, Kishinew, 2009, 60 Mateevich StrIn our study the dataset containing 489 pesticides and their active substances of different classes of organic compounds was used for analysis. For compounds of analyzed dataset the values of lipophilicity, water solubility, toxicity, bioavailability and mutagenicity were predicted by developed QSAR models. The most environmentally hazardous substances were identified using prediction of QSAR models for pesticides. The satisfactory coincidence between the experimental values of investigated properties and their predicted values by QSAR models was obtained (coefficient of determination in the range 83-94 %).http://www.cjm.asm.md/sites/default/files/article_files/Kolumbin%2095-100.pdfpesticidestoxicological analysisQSARlipophilicityRF method |
| spellingShingle | O.G. Kolumbin L.N. Ognichenko A.G. Artemenko P.G. Polischuk М.A. Kulinsky Е.N. Мuratov V.E. Kuz’min V.A. Bobeica NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry pesticides toxicological analysis QSAR lipophilicity RF method |
| title | NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID |
| title_full | NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID |
| title_fullStr | NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID |
| title_full_unstemmed | NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID |
| title_short | NONEXPERIMENTAL SCREENING OF THE WATER SOLUBILITY, LIPOPHILICITY, BIOAVAILABILITY, MUTAGENICITY AND TOXICITY OF VARIOUS PESTICIDES WITH QSAR MODELS AID |
| title_sort | nonexperimental screening of the water solubility lipophilicity bioavailability mutagenicity and toxicity of various pesticides with qsar models aid |
| topic | pesticides toxicological analysis QSAR lipophilicity RF method |
| url | http://www.cjm.asm.md/sites/default/files/article_files/Kolumbin%2095-100.pdf |
| work_keys_str_mv | AT ogkolumbin nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT lnognichenko nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT agartemenko nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT pgpolischuk nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT makulinsky nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT enmuratov nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT vekuzmin nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid AT vabobeica nonexperimentalscreeningofthewatersolubilitylipophilicitybioavailabilitymutagenicityandtoxicityofvariouspesticideswithqsarmodelsaid |