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Comparative PBT screening using (Q)SAR tools within REACH legislation

Zachary, M.; Greenway, G. M.


M. Zachary

G. M. Greenway


Small to medium sized enterprises (SMEs) in the EU are facing challenges due to the introduction of new legislation designed to protect consumers and the environment, REACH (Registration, Evaluation, Authorisation and Restriction of CHemicals). There can be high costs associated with implementing REACH because data on mammalian toxicity, environmental toxicity and environmental fate properties is required and if this data is obtained experimentally the cost is significant. These costs can be reduced if reliable quantitative structure-activity relationships ((Q)SAR) models are instead used to obtain the required information. In this paper we investigate how easily freely available (Q)SAR models can be applied for persistent, bioaccumulative and toxic (PBT) screening of 17 chemicals of interest to SMEs. In this study the PBT predictions obtained from the more user-friendly PBT Profiler and the Danish(Q)SAR database for the chemicals were compared with the results taken directly from the EPI Suite software. It was found that these widely used (Q)SAR databases might have some errors and examples are provided. It was concluded that extra care must be taken when considering the use of these databases for PBT screening. In addition, to increase the likelihood of a correct prediction, data estimates from various (Q)SAR models relevant to the PBT endpoints must be compared.


Zachary, M., & Greenway, G. M. (2009). Comparative PBT screening using (Q)SAR tools within REACH legislation. SAR and QSAR in Environmental Research, 20(1-2), 145-157.

Journal Article Type Article
Acceptance Date Dec 5, 2008
Online Publication Date Dec 3, 2010
Publication Date 2009
Print ISSN 1062-936X
Electronic ISSN 1029-046X
Publisher Taylor and Francis
Peer Reviewed Peer Reviewed
Volume 20
Issue 1-2
Article Number PII 910189277
Pages 145-157
Keywords PBT; PBT Profiler; Danish (Q)SAR database; EPI Suite; REACH; SMEs
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