IscoKin database of rate constants for reaction of organic contaminants with the major oxidants relevant to In Situ Chemical Oxidation

Database of second-order rate constants for aqueous phase reaction of organic contaminants with the major oxidants involved in groundwater remediation by In Situ Chemical Oxidation (ISCO)—including permanganate, hydroxyl radical (from activated peroxide), and sulfate radical (from activated persulfate)—plus other comparable oxidants of environmental interest (carbonate radical, chlorine dioxide, and ozone). The data were compiled between 2003 and 2005 by Rachel Waldemer, Jaimie Powell, and other students under the direction of Professor Paul G. Tratnyek at the Oregon Graduate Institute in Beaverton, Oregon, USA. In 2006, a script written by Kaylie Langley was used to make the data available online via an interface that allowed searching by chemical name, CAS-RN, etc. The result was named the “IscoKin” database and was available at http://cgr.ebs.ogi.edu/iscokin/search.php until the server was retired in 2019. In place of IscoKin, we have made all of the data available as a spreadsheet in .xlsx format. The file includes two sheets, the first contains one “recommended” rate constant for each combination of organic compound and oxidant (i.e., one row per compound). The second sheet contains all of the individual rate constants that were compiled (i.e., one row per experimental result). The "best" value is most often an average of the individual values listed in the "All_values_with_references" sheet; but occasionally this value represents a single value, usually the "best" value given in Buxton et al. (1988) “Critical review of rate constants for reactions of hydrated electrons. hydrogen atoms and hydroxyl radicals (•OH/•O-) in aqueous solution” J. Phys. Chem. Ref. Data. 17, 513-886. While the database was checked thoroughly, it still is unlikely to be completely accurate or complete. For critical applications, we recommend tracking down the primary sources (listed in the spreadsheet) and use them for data, conditions, and other caveats. Obviously, we do not accept any responsibility for what anyone does with information obtained from this document. The work was funded by the Strategic Environmental Research and Development Program (SERDP), under grant number ER-1289, titled “Improved Understanding of In Situ Chemical Oxidation”. More details on this work can be found in Part 1 of the final project report, which is located at https://www.serdp-estcp.org/Program-Areas/Environmental-Restoration/Contaminated-Groundwater/Persistent-Contamination/ER-1289/.本数据集收录了有机污染物与地下水原位化学氧化（In Situ Chemical Oxidation, ISCO）修复技术中主要氧化剂的水相反应二级速率常数，涉及的氧化剂包括高锰酸盐、活化过氧化物产生的羟基自由基、活化过硫酸盐产生的硫酸根自由基，以及其他具有环境研究价值的同类氧化剂：碳酸根自由基、二氧化氯与臭氧。 本数据集于2003年至2005年间，在美国俄勒冈州比弗顿市俄勒冈研究生院Paul G. Tratnyek教授的指导下，由Rachel Waldemer、Jaimie Powell及其他学生共同汇编完成。 2006年，Kaylie Langley编写的脚本将数据通过支持化学品名称、CAS登记号（CAS Registry Number, CAS-RN）等检索的在线界面对外发布，该数据库被命名为“IscoKin”，其访问地址为http://cgr.ebs.ogi.edu/iscokin/search.php，直至2019年服务器停用。 为替代原IscoKin数据库，我们将全部数据以.xlsx格式的电子表格形式公开。该电子表格包含两个工作表：第一个工作表为每种有机污染物与氧化剂的组合提供一条“推荐”速率常数（即每种化合物对应一行数据）；第二个工作表则收录所有汇编得到的单条速率常数（即每项实验结果对应一行数据）。 所谓“最佳”值通常为“All_values_with_references”工作表中收录的单条实验值的平均值，但部分情况下该值为单一实验数据，最常见的是采用Buxton等人1988年发表于《Journal of Physical and Chemical Reference Data》第17卷第513-886页的论文《Critical review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (•OH/•O⁻) in aqueous solution》中的“最佳”值。 尽管本数据集已经过全面校核，但仍无法保证完全准确与完整。对于有严格要求的应用场景，建议追溯电子表格中列出的原始文献，以获取数据、反应条件及其他相关注意事项。本数据集所提供的信息仅供参考，我们不对任何使用者基于本数据集开展的工作承担任何责任。 本研究由战略环境研究与发展计划（Strategic Environmental Research and Development Program, SERDP）资助，资助编号为ER-1289，项目标题为“深化对原位化学氧化技术的认知”（原标题：Improved Understanding of In Situ Chemical Oxidation）。有关该研究的更多细节可查阅最终项目报告第一部分，其访问地址为https://www.serdp-estcp.org/Program-Areas/Environmental-Restoration/Contaminated-Groundwater/Persistent-Contamination/ER-1289/。