Hydraulically fractured wells with horizontal drilling (HDHF) accounted for 69% of all oil and gas wells drilled and 670 000 of the 977 000 producing wells in 2016. However, only 238 flowback and produced water samples have been analyzed to date for specific organic chemicals. To aid the development of predictive tools, we constructed a database combining additive disclosure reports and physicochemical conditions at respective well sites with the goal of making synthesized analyses accessible. As proof-of-concept, we used this database to evaluate transformation pathways through two case studies: (1) a filter-based approach for flagging high-likelihood halogenation sites according to experimental criteria (e.g., for a model compound, cinnamaldehyde) and (2) a semi-quantitative, regionally comparative trihalomethane formation model that leverages an empirically derived equation. Study (1) highlighted 173 wells with high cinnamaldehyde halogenation likelihood based on combined criteria related to subsurface conditions and oxidant additive usage. Study (2) found that trihalomethane formation in certain wells within five specific basins may exceed regulatory limits for drinking water based on reaction-favorable subsurface conditions, albeit with wide uncertainty. While experimentation improves our understanding of subsurface reaction pathways, this database has immediate applications for informing environmental monitors and engineers about potential transformation products in residual fluids, guiding well operators' decisions to avoid unwanted transformations. In the future, we envision more robust components incorporating transformation, transport, toxicity, and other physicochemical parameters to predict subsurface interactions and flowback composition.

中文翻译：

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地理空间解析的水力压裂井数据库，用于化学转化评估。

2016年，水平钻井（HDHF）的水力压裂井占全部石油和天然气井的69％，在977000口生产井中，其中670,000口。然而，迄今为止，仅分析了238种回流和采出水样品中的特定有机化学品。为了帮助预测工具的开发，我们构建了一个数据库，该数据库结合了添加剂披露报告和各个井位的理化条件，目的是使合成分析更容易进行。作为概念验证，我们使用该数据库通过两个案例研究来评估转化途径：（1）根据实验标准（例如，对于模型化合物，肉桂醛），基于过滤器的方法标记高可能性卤化位点，以及（2）半定量，区域比较的三卤甲烷形成模型，该模型利用了经验推导的方程式。研究（1）根据与地下条件和氧化剂添加剂使用相关的综合标准，对173处肉桂醛卤化可能性较高的井进行了重点研究。研究（2）发现，基于不确定的反应条件，在五个特定盆地内某些井中三卤甲烷的形成可能会超过饮用水的管理限值。尽管实验提高了我们对地下反应路径的理解，但该数据库可立即用于向环境监测人员和工程师提供有关残余流体中潜在转化产物的信息，指导油井作业者避免不必要转化的决策。在将来，