Lange A W, Vormann K
SAR QSAR Environ Res. 1995;3(3):171-7. doi: 10.1080/10629369508234002.
On behalf of the Umweltbundesamt the Fraunhofer Gesellschaft has developed a software system (SAR-system) comprising more than 90 estimation models for endpoints relevant in environmental risk assessment. These estimation models are based on the approach of quantitative structure-activity relationships (QSAR). All models were checked for their validity and application range. In the last months the Umweltbundesamt started to test the applicability of some models concerning the endpoints fish acute toxicity, daphnia acute toxicity and ready (i.e., ultimate) biodegradability in the daily routine of the notification procedure. For testing these models the corresponding confidential data given in the dossiers of substances notified 1993 in Germany, were used. We were able to make calculations for 36% of the notified substances. For the remaining 64% of the chemicals it was impossible to accomplish SAR estimations due to several reasons, e.g., ionic structure of the compounds. Different results for the applicability of the mentioned endpoints are obtained. The predictions of the fish and Daphnia toxicity are in sufficient agreement with the experimental results, in case of the fish toxicity we receive 58% agreement, for the Daphnia toxicity 56%. The corresponding values which were obtained in the US EPA/E.C. Joint Project on the evaluation of (quantitative) structure activity relationships were 82.3% and 70.9%. About 300 different models were used for the calculations of these endpoints within the framework of the EPA/EC project. The SAR-system presented here contains 8 models for estimating the fish toxicity and 6 models for the Daphnia toxicity. For the prediction of the biodegradability the results obtained with the SAR-system are rather poor and have to be improved. Meanwhile the SAR-system is commercially available and can be ordered at the Fraunhofer Institute for Environmental Chemistry and Ecotoxicology, Schmallenberg (Germany).
弗劳恩霍夫协会代表德国联邦环境局开发了一个软件系统（SAR 系统），该系统包含 90 多个针对环境风险评估中相关终点的估算模型。这些估算模型基于定量构效关系（QSAR）方法。所有模型都进行了有效性和应用范围的检验。在过去几个月里，德国联邦环境局开始在通报程序的日常工作中测试一些关于鱼类急性毒性、水蚤急性毒性和快速（即最终）生物降解性等终点的模型的适用性。为测试这些模型，使用了 1993 年在德国通报的物质档案中给出的相应保密数据。我们能够对 36%的通报物质进行计算。对于其余 64%的化学品，由于多种原因，如化合物的离子结构等，无法完成 SAR 估算。对于上述终点的适用性得到了不同的结果。鱼类和水蚤毒性的预测与实验结果有足够的一致性，鱼类毒性方面我们得到了 58%的一致性，水蚤毒性方面为 56%。在美国环保署/欧盟联合项目关于（定量）构效关系评估中获得的相应数值分别为 82.3%和 70.9%。在环保署/欧盟项目框架内，大约使用了 300 个不同的模型来计算这些终点。这里介绍的 SAR 系统包含 8 个用于估算鱼类毒性的模型和 6 个用于估算水蚤毒性的模型。对于生物降解性的预测，SAR 系统得到的结果相当差，需要改进。同时，SAR 系统已商业化，可向德国施马伦贝格的弗劳恩霍夫环境化学与生态毒理学研究所订购。
