The hazard of chemicals in the environment is inherently related to the molecular structure and derives simultaneously from various chemical properties/activities/reactivities. Models based on Quantitative Structure Activity Relationships (QSARs) are useful to screen, rank and prioritize chemicals that may have an adverse impact on humans and the environment. This paper reviews a selection of QSAR models (based on theoretical molecular descriptors) developed for cumulative multivariate endpoints, which were derived by mathematical combination of multiple effects and properties. The cumulative end-points provide an integrated holistic point of view to address environmentally relevant properties of chemicals.

中文翻译：

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累积环境端点的QSAR建模，用于确定危险化学品的优先级

化学物质在环境中的危害与分子结构固有地相关，并且同时源自各种化学性质/活性/反应性。基于定量结构活性关系（QSAR）的模型可用于筛选，排序和优先考虑可能对人类和环境造成不利影响的化学物质。本文回顾了针对累积多元终点而开发的一系列QSAR模型（​​基于理论分子描述符），该模型是通过多重影响和特性的数学组合得出的。累积的端点提供了一个综合的整体观点，以解决化学品与环境有关的特性。