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PropertEst - a software system of environmental QSARs for chemical assessment

Poster at the 11th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2004), Liverpool, England, 9. - 13.5.2004
: Wiandt, S.; Müller, M.

urn:nbn:de:0011-b-3018983 (743 KByte PDF)
MD5 Fingerprint: ba9b8ece589e69b9fa3eb7a1844a35b8
Erstellt am: 08.06.2004

2004, 1 S.
International Workshop on Quantitative Structure-Activity Relationships in Environmental Science (QSAR) <11, 2004, Liverpool>
Poster, Elektronische Publikation
Fraunhofer IME ()
QSAR; property estimation; software; ecotoxicology

The German Environmental Agency (Umweltbundesamt, UBA) has the reputation to use (Q)SARs on a routine basis in chemical assessment, especially within the routine of the notification procedure of new chemicals (Cronin et al. 2003; Lange and Vormann 1995). This reputation is mainly due to the existence of a software system which includes many different (Q)SARs models for ecotoxicological and physico-chemical predictions. However, the actual use of QSAR models for regulatory purposes is effectively still limited, mainly due to results of Lange and Vormann (1995) revealing that some of the QSARs were not applicable to many of the new substances. Furthermore, QSAR predictions at that time were not always in line with the measured data. Therefore, the results from 1995 reflect today's practise. In order to give some more information on the possible use of PropertEst at the UBA, the background of PropertEst is summarised, as well as some screenshots, calculation examples and a compilation of the models included are given. Finally, some perspectives on the possibilities and limitations of (Q)SAR use and PropertEst will be presented.