Framework for Optimizing Selection of Interspecies Correlation Estimation Models to Address Species Diversity and Toxicity Gaps in an Aquatic Database

The
Chemical Aquatic Fate and Effects (CAFE) database is a tool
that facilitates assessments of accidental chemical releases into
aquatic environments. CAFE contains aquatic toxicity data used in
the development of species sensitivity distributions (SSDs) and the
estimation of hazard concentrations (HCs). For many chemicals, gaps
in species diversity and toxicity data limit the development of SSDs,
which may be filled with Interspecies Correlation Estimation (ICE)
models. Optimization of ICE model selection and integration ICE-predicted
values into CAFE required a multistep process that involved the use
of different types of data to assess their influence on SSDs and HC
estimates. Results from multiple analyses showed that SSDs supplemented
with ICE-predicted values generally produced HC5 estimates that were
within a 3-fold difference of estimates from measured SSDs (58%–82%
of comparisons), but that were often more conservative (63%–76%
of comparisons) and had lower uncertainty (90% of comparisons). ICE
SSDs did not substantially underpredict toxicity (<10% of comparisons)
when compared to estimates from measured SSD. The incorporation of
ICE-predicted values into CAFE allowed the development of >800
new
SSDs, increased diversity in SSDs by an average of 34 species, and
augmented data for priority chemicals involved in accidental chemical
releases.

化学品水生归趋与效应数据库（Chemical Aquatic Fate and Effects, CAFE）是一款用于辅助评估化学品意外排入水生环境所产生影响的工具。该数据库收录了用于构建物种敏感度分布（species sensitivity distributions, SSDs）以及估算危害浓度（hazard concentrations, HCs）的水生毒性数据。针对多数化学品而言，物种多样性与毒性数据的缺口限制了物种敏感度分布的构建，而种间相关性估算模型（Interspecies Correlation Estimation, ICE）可用于填补这一数据空白。对ICE模型选型的优化以及将ICE预测值整合至该数据库的工作，需通过多阶段流程完成，该流程需利用不同类型的数据以评估其对物种敏感度分布与危害浓度估算结果的影响。多项分析结果表明，补充了ICE预测值的物种敏感度分布所生成的HC5值，通常与基于实测物种敏感度分布得到的估算值相差在3倍以内（占比对结果的58%~82%），但往往更为保守（占比对结果的63%~76%），且不确定性更低（占比对结果的90%）。与实测物种敏感度分布的估算结果相比，基于ICE构建的物种敏感度分布并未出现明显的毒性低估情况（占比对结果的比例不足10%）。将ICE预测值整合至该数据库后，可构建超过800个全新的物种敏感度分布，使每个物种敏感度分布的物种数量平均增加34种，并扩充了与化学品意外释放相关的优先管控化学品的数据集。