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在欧洲评估地下水泄漏的方法模型

Jiaqi Xu^1,2, Yang Li¹, Andrew Eatherall³

¹Crop Protection Research and Development, Corteva Agriscience, 9330 Zionsville Rd, Indianapolis, Indiana 46268, United States.

Journal of agricultural and food chemistry

|September 23, 2024

概括

这项研究开发了一种快速的通用添加模型 (GAM) 来预测地下水中的植物保护产品 (PPP) 度. GAM准确地预测了环境度,加速了早期化学开发.

科学领域:

环境化学环境化学
计算毒理学计算毒理学
风险评估风险评估

背景情况:

欧盟 (EC) 1107/2009条例规定,必须对植物保护产品 (PPP) 进行地下水度评估.
像PEARL和PELMO这样的FOCUS漏模型模拟了使用DT50和Koc等参数在地下水中预测的环境度 (PEC_GW).
准确和快速的PEC_GW估计对于监管合规和早期分子开发至关重要.

研究的目的:

开发和验证用于估计PEC_GW的快速计算方法.
评估通用添加模型 (GAM) 在预测PEC_GW中的准确性,与已建立的FOCUS漏模型相比.
在PPP开发的早期阶段加快选择合适的类似物.

主要方法:

使用来自PEARL和PELMO的模拟PEC_GW数据进行训练的通用添加模型 (GAM).
在174个作物定位软件场景中使用了超过870种Koc和DT50的组合,用于模型训练.
使用样本内和样本外数据验证了GAM,将GAM (PEC_GAM) 中的预测环境度与相对于0.1μg/L监管值的模拟PEC_GW进行比较.

主要成果:

在对样本内和样本外数据集的PEC_GW预测中,GAMs取得了高准确性 (96-99%).
开发的GAM方法为广泛的物质和场景提供了快速PEC计算.
证明了模型在将预测度与0.1μg/L监管限值进行比较方面的有效性.

结论:

在计算上,GAM为PEC_GW估计提供了一种高效且准确的替代方案,该替代方案是根据"欧盟农药法" (EC) 1107/2009的规定进行的.
这种快速预测能力显著简化了PPP的早期开发和模拟选择过程.
经过验证的GAM方法支持更快的监管风险评估和化学工业的决策.

关键词:

珍珠 (Pearl) 是一种珍珠.佩尔莫: 佩尔莫是一个城市.加速加速加速加速的时间早期阶段的地下水评估.一般化添加模型 (GAM)植物保护产品 (PPP) 的使用.预测的环境度

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