Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna
Simplex representation of molecular structure is employed for consensus QSAR analysis of toxicity towards Daphnia magna of sodium salts of α-alkoxycarbonylsulfuric acids, aliphatic n-alcohols, phenols and their binary mixtures. The structure of a mixture is represented both using descriptors of indi...
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| Format: | Article |
| Language: | English |
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Odessa National Polytechnic University
2015-03-01
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| Series: | Trudy Odesskogo Politehničeskogo Universiteta |
| Subjects: | |
| Online Access: | http://pratsi.opu.ua/articles/show/1163 |
| _version_ | 1818496757726707712 |
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| author | Ekaterina V. Varlamova Viktor Е. Kuz’min Nail N. Muratov Valeriy А. Shapkin |
| author_facet | Ekaterina V. Varlamova Viktor Е. Kuz’min Nail N. Muratov Valeriy А. Shapkin |
| author_sort | Ekaterina V. Varlamova |
| collection | DOAJ |
| description | Simplex representation of molecular structure is employed for consensus QSAR analysis of toxicity towards Daphnia magna of sodium salts of α-alkoxycarbonylsulfuric acids, aliphatic n-alcohols, phenols and their binary mixtures. The structure of a mixture is represented both using descriptors of individual compounds included in the mixture and using novel specific mixture parameters termed unconnected simplexes. The studied dataset included 15 single compounds and 20 mixtures. The logarithm of EC50 (mmole/l) is used as a target function. Aims of the research are the determination of molecular fragments with positive or negative influence on the toxicity and developing QSAR models capable to predict properly the toxicity of new compounds and mixtures from their structure and composition. Successful consensus model based on forty best QSAR models (R2=0,86…0,97; Q2=0,74…0,96; R2test=0,86…0,99) is obtained using different training and test sets. |
| first_indexed | 2024-12-10T18:36:58Z |
| format | Article |
| id | doaj.art-f47d202cf60e4513b0fa46d86ac8b983 |
| institution | Directory Open Access Journal |
| issn | 2076-2429 2223-3814 |
| language | English |
| last_indexed | 2024-12-10T18:36:58Z |
| publishDate | 2015-03-01 |
| publisher | Odessa National Polytechnic University |
| record_format | Article |
| series | Trudy Odesskogo Politehničeskogo Universiteta |
| spelling | doaj.art-f47d202cf60e4513b0fa46d86ac8b9832022-12-22T01:37:47ZengOdessa National Polytechnic UniversityTrudy Odesskogo Politehničeskogo Universiteta2076-24292223-38142015-03-012015117117510.15276/opu.1.45.2015.28Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia MagnaEkaterina V. Varlamova0Viktor Е. Kuz’min1Nail N. Muratov2Valeriy А. Shapkin3A. V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of UkraineA. V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of UkraineOdessa National Polytechnic UniversityOdessa National Polytechnic UniversitySimplex representation of molecular structure is employed for consensus QSAR analysis of toxicity towards Daphnia magna of sodium salts of α-alkoxycarbonylsulfuric acids, aliphatic n-alcohols, phenols and their binary mixtures. The structure of a mixture is represented both using descriptors of individual compounds included in the mixture and using novel specific mixture parameters termed unconnected simplexes. The studied dataset included 15 single compounds and 20 mixtures. The logarithm of EC50 (mmole/l) is used as a target function. Aims of the research are the determination of molecular fragments with positive or negative influence on the toxicity and developing QSAR models capable to predict properly the toxicity of new compounds and mixtures from their structure and composition. Successful consensus model based on forty best QSAR models (R2=0,86…0,97; Q2=0,74…0,96; R2test=0,86…0,99) is obtained using different training and test sets.http://pratsi.opu.ua/articles/show/1163QSARsimplex representation of compounds mixturesmixture descriptorstoxicityDaphnia magna |
| spellingShingle | Ekaterina V. Varlamova Viktor Е. Kuz’min Nail N. Muratov Valeriy А. Shapkin Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna Trudy Odesskogo Politehničeskogo Universiteta QSAR simplex representation of compounds mixtures mixture descriptors toxicity Daphnia magna |
| title | Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna |
| title_full | Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna |
| title_fullStr | Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna |
| title_full_unstemmed | Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna |
| title_short | Influence of components structure and composition of binary mixtures of organic compounds on toxicity towards Daphnia Magna |
| title_sort | influence of components structure and composition of binary mixtures of organic compounds on toxicity towards daphnia magna |
| topic | QSAR simplex representation of compounds mixtures mixture descriptors toxicity Daphnia magna |
| url | http://pratsi.opu.ua/articles/show/1163 |
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