title: The determination of toxicities of sulphonylurea and phenylurea herbicides with quantitative structure-toxicity relationship (QSTR) studies.
abstract: Sulphonylurea and phenylurea herbicides are two groups of herbicides that are most commonly used worldwide. Quantitative structure-toxicity relationship models were derived for estimating the acute oral toxicity of these herbicides to male rats. The 20 chemicals of the training set and the seven compounds of external testing set were described by means of using descriptors for lipophilicity, polarity and molecular geometry, as well as the calculation of quantum chemical descriptors for energy. Model development to predict the toxicity of sulphonylurea and phenylurea herbicides in different matrices was carried out using multiple-linear regression. The model was validated internally and externally. In the present study, QSTR model was used for the first time to understand the inherent relationships between the sulphonyl and phenylurea-type herbicide molecules and their toxic behaviour. Such studies provide mechanistic insight about structure-toxicity relationships and assist in the design of less toxic herbicides.
authors: Pharmaceutical Chemistry Department, Ankara University, Tandogan 06100, Ankara, Turkey. alperhc@yahoo.com
authors: Alper
authors: A
authors: Can
authors: Ilkay
authors: I
authors: Yildiz
authors: Gulin
authors: G
authors: Guvendik
mesh_terms: D020003:1-Octanol / Q000737:chemistry; D000284:Administration, Oral; D000818:Animals; D006540:Herbicides / Q000737:chemistry / Q000633:toxicity*; D007928:Lethal Dose 50; D008297:Male; D008954:Models, Biological; D010671:Phenylurea Compounds / Q000737:chemistry / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D015203:Reproducibility of Results; D013453:Sulfonylurea Compounds / Q000737:chemistry / Q000633:toxicity*; D014867:Water / Q000737:chemistry
chemical_list: D006540:Herbicides; D010671:Phenylurea Compounds; D013453:Sulfonylurea Compounds; D014867:Water; D020003:1-Octanol