کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5408724 1506540 2017 28 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Global versus local QSAR models for predicting ionic liquids toxicity against IPC-81 leukemia rat cell line: The predictive ability
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Global versus local QSAR models for predicting ionic liquids toxicity against IPC-81 leukemia rat cell line: The predictive ability
چکیده انگلیسی
The unlimited possibility of modifying the structure of the cation and anion of a given ionic liquid (IL) delivers a countless number of potential derivatives having different toxicological activities. The experimental measurements for such huge set of compounds are impossible due to time and costs limitations. In the absence of experimental data, computational methods such as quantitative structure-activity relationship (QSAR) method can be applied to characterize those species for which experimental data is not available. However, two different ways of QSAR modeling could be applied: local modeling - dedicating to one specific group and more complex global models. The aim of this study was to investigate how local/global QSAR modeling works for the ionic liquids. Which of these two approaches is more suitable in ILs' modeling? We have developed six local models and a global one for predicting the toxicity against the leukemia rat cell line IPC-81. Based on the obtained results, we conclude that local models are useful to solve specific mechanistic problems among one group of ILs, but in case of predicting the toxicity for a new designed compound the global model, whenever fulfills all quality recommendations, is recommended.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 231, April 2017, Pages 333-340
نویسندگان
, , ,