Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides
The micellar liquid chromatography technique and quantitative retention (structure)–activity relationships method were used to predict properties of carbamic and phenoxyacetic acids derivatives, newly synthesized in our laboratory and considered as potential pesticides. Important properties of the t...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/11/3599 |
| _version_ | 1797492419984359424 |
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| author | Małgorzata Janicka Anna Śliwińska |
| author_facet | Małgorzata Janicka Anna Śliwińska |
| author_sort | Małgorzata Janicka |
| collection | DOAJ |
| description | The micellar liquid chromatography technique and quantitative retention (structure)–activity relationships method were used to predict properties of carbamic and phenoxyacetic acids derivatives, newly synthesized in our laboratory and considered as potential pesticides. Important properties of the test substances characterizing their potential significance as pesticides as well as threats to humans were considered: the volume of distribution, the unbonded fractions, the blood–brain distribution, the rate of skin and cell permeation, the dermal absorption, the binding to human serum albumin, partitioning between water and plants’ cuticles, and the lethal dose. Pharmacokinetic and toxicity parameters were predicted as functions of the solutes’ lipophilicities and the number of hydrogen bond donors, the number of hydrogen bond acceptors, and the number of rotatable bonds. The equations that were derived were evaluated statistically and cross-validated. Important features of the molecular structure influencing the properties of the tested substances were indicated. The QSAR models that were developed had high predictive ability and high reliability in modeling the properties of the molecules that were tested. The investigations highlighted the applicability of combined chromatographic technique and QS(R)ARs in modeling the important properties of potential pesticides and reducing unethical animal testing. |
| first_indexed | 2024-03-10T01:03:08Z |
| format | Article |
| id | doaj.art-52ae97a6670a43c7a2b8bb6f68f296c1 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T01:03:08Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-52ae97a6670a43c7a2b8bb6f68f296c12023-11-23T14:31:22ZengMDPI AGMolecules1420-30492022-06-012711359910.3390/molecules27113599Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential PesticidesMałgorzata Janicka0Anna Śliwińska1Department of Physical Chemistry, Faculty of Chemistry, Institute of Chemical Science, Maria Curie-Skłodowska University, 20-031 Lublin, PolandDoctoral School of Quantitative and Natural Sciences, Maria Curie-Skłodowska University, 20-031 Lublin, PolandThe micellar liquid chromatography technique and quantitative retention (structure)–activity relationships method were used to predict properties of carbamic and phenoxyacetic acids derivatives, newly synthesized in our laboratory and considered as potential pesticides. Important properties of the test substances characterizing their potential significance as pesticides as well as threats to humans were considered: the volume of distribution, the unbonded fractions, the blood–brain distribution, the rate of skin and cell permeation, the dermal absorption, the binding to human serum albumin, partitioning between water and plants’ cuticles, and the lethal dose. Pharmacokinetic and toxicity parameters were predicted as functions of the solutes’ lipophilicities and the number of hydrogen bond donors, the number of hydrogen bond acceptors, and the number of rotatable bonds. The equations that were derived were evaluated statistically and cross-validated. Important features of the molecular structure influencing the properties of the tested substances were indicated. The QSAR models that were developed had high predictive ability and high reliability in modeling the properties of the molecules that were tested. The investigations highlighted the applicability of combined chromatographic technique and QS(R)ARs in modeling the important properties of potential pesticides and reducing unethical animal testing.https://www.mdpi.com/1420-3049/27/11/3599lipophilicitymicellar chromatographypesticidesQRARsQSARs |
| spellingShingle | Małgorzata Janicka Anna Śliwińska Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides Molecules lipophilicity micellar chromatography pesticides QRARs QSARs |
| title | Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides |
| title_full | Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides |
| title_fullStr | Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides |
| title_full_unstemmed | Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides |
| title_short | Quantitative Retention (Structure)–Activity Relationships in Predicting the Pharmaceutical and Toxic Properties of Potential Pesticides |
| title_sort | quantitative retention structure activity relationships in predicting the pharmaceutical and toxic properties of potential pesticides |
| topic | lipophilicity micellar chromatography pesticides QRARs QSARs |
| url | https://www.mdpi.com/1420-3049/27/11/3599 |
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