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首页> 外文期刊>Environmental Science & Technology >Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling
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Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling

机译：使用定量结构-活度关系模型估算与水力压裂作业有关的化学品的潜在毒性

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摘要

The United States Environmental Protection Agency (EPA) identified 1173 chemicals associated with hydraulic fracturing fluids, flowback, or produced water, of which 1026 (87%) lack chronic oral toxicity values for human health assessments. To facilitate the ranking and prioritization of chemicals that lack toxicity values, it may be useful to employ toxicity estimates from quantitative structure-activity relationship (QSAR) models. Here we describe an approach for applying the results of a QSAR model from the TOPKAT program suite, which provides estimates of the rat chronic oral lowest-observed-adverse-effect level (LOAEL). Of the 1173 chemicals, TOPKAT was able to generate LOAEL estimates for 515 (44%). To address the uncertainty associated with these estimates, we assigned qualitative confidence scores (high, medium, or low) to each TOPKAT LOAEL estimate, and found 481 to be high-confidence. For 48 chemicals that had both a high-confidence TOPKAT LOAEL estimate and a chronic oral reference dose from EPA's Integrated Risk Information System (IRIS) database, Spearman rank correlation identified 68% agreement between the two values (permutation p-value =1 × 10~(-11)). These results provide support for the use of TOPKAT LOAEL estimates in identifying and prioritizing potentially hazardous chemicals. High-confidence TOPKAT LOAEL estimates were available for 389 of 1026 hydraulic fracturing-related chemicals that lack chronic oral RfVs and OSFs from EPA-identified sources, including a subset of chemicals that are frequently used in hydraulic fracturing fluids.
机译：美国环境保护署（EPA）确定了1173种与水力压裂液，回流或采出水有关的化学物质，其中1026种（87％）缺乏用于人类健康评估的慢性口腔毒性值。为了便于对没有毒性值的化学药品进行排名和优先排序，采用定量结构-活性关系（QSAR）模型的毒性估计值可能会很有用。在这里，我们描述了一种应用TOPKAT程序套件中QSAR模型结果的方法，该模型提供了对大鼠慢性口腔最低观察到的不良反应水平（LOAEL）的估计。在1173种化学药品中，TOPKAT能够得出515（44％）的LOAEL估计值。为了解决与这些估计相关的不确定性，我们为每个TOPKAT LOAEL估计分配了定性置信度得分（高，中或低），发现481为高置信度。对于48种既具有高可信度TOPKAT LOAEL估计值又具有来自EPA综合风险信息系统（IRIS）数据库的长期口服参考剂量的化学物质，Spearman等级相关性确定了两个值之间的68％一致性（排列p值= 1×10 〜（-11））。这些结果为使用TOPKAT LOAEL估算值确定潜在危险化学品和确定优先级提供了支持。对1026种与水力压裂有关的化学品中的389种缺乏高可信的TOPKAT LOAEL估计值，这些化学品缺乏来自EPA鉴定来源的长期口服RfV和OSF，包括经常在水力压裂液中使用的一部分化学物质。

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  • 来源
    《Environmental Science & Technology》 |2016年第14期|7732-7742|共11页
  • 作者

    Erin E. Yost; John Stanek; Robert S. DeWoskin; Lyle D. Burgoon;

  • 作者单位

    United States Environmental Protection Agency, Office of Research and Development, National Center for Environmental Assessment, Research Triangle Park 27711, North Carolina, United States;

    United States Environmental Protection Agency, Office of Research and Development, National Center for Environmental Assessment, Research Triangle Park 27711, North Carolina, United States;

    United States Environmental Protection Agency, Office of Research and Development, National Center for Environmental Assessment, Research Triangle Park 27711, North Carolina, United States,etioLogic, LLC, Durham, North Carolina 27717, United States;

    United States Environmental Protection Agency, Office of Research and Development, National Center for Environmental Assessment, Research Triangle Park 27711, North Carolina, United States,Environmental Laboratory, U.S. Army Engineer Research and Development Center, Research Triangle Park, North Carolina 27709, United States;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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