کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6309221 1618868 2014 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
ReviewA guideline for the identification of environmentally relevant, ionizable organic molecule species
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
ReviewA guideline for the identification of environmentally relevant, ionizable organic molecule species
چکیده انگلیسی


- Guideline for the identification of ionizable functional groups in organic compounds.
- Definition of important terms and instruction for the correct assignment of pKa values.
- Systematic tables including >30 organic compound classes and their typical pKa ranges.
- Comprehensive application of the method on the example of environmentally relevant substances.

An increasing number of organic compounds detected today in the aquatic environment are ionizable and, therefore, partially or permanently charged (ionic) under the pH conditions encountered in these systems. For evaluating their environmental behavior, which strongly depends on the charge state, the identification of functional groups together with their correct assignment of the respective acidic or basic dissociation constants (pKa) is essential. Despite the growing concern and increasing awareness for ionizable compounds, contradicting and/or confusing information regarding their acid/base properties can be regularly found in the literature, especially when complex structures are encountered. Therefore, we provide a simplified, general, and comprehensive guideline for the identification of ionizable functional groups in organic compounds combined with the correct assignment of their respective pKa values. Beside the explicit definition of basic terms, several tables with more than 30 of the most frequently encountered ionizable compound classes, including their typical pKa value ranges are the centerpiece of the proposed procedure. The straight forward application of the guideline is successfully shown for several environmentally relevant compounds as example.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 103, May 2014, Pages 12-25
نویسندگان
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