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Industry experience with the QSAR Toolbox
Nearly 30 QSAR Toolbox industry users participated at the first QSAR Toolbox workshop held at ECHA on 24 November 2011. ECHA Newsletter asked four industry users who attended the workshop to share their experiences and express their needs for further development of the tool. They all agreed on the wide application of the Toolbox and its increasing importance for the next registration deadlines.
The Toolbox, developed by OECD in collaboration with ECHA, is a software to fill (eco)toxicological data gaps for chemical hazard assessment. It uses existing information to estimate missing experimental values and help address REACH information requirements to reduce the use of additional testing on animals.
Companies have found that the Toolbox provides practical support for preparing registration dossiers, even though it cannot and should not replace expert judgement. Grace Patlewicz from DuPont said that they find the Toolbox particularly helpful in providing supporting data as part of a weight of evidence approach; for example in the case of a substance with data derived from a study not conducted under current standards, but where there would be little scientific merit in repeating. "In such cases, the Toolbox permits the substance to be evaluated further by reference to mechanistically similar analogues and typically the outcomes evidenced by the original study are confirmed", she said.
For the substances to be registered in 2013 and 2018, less experimental data are available and this makes non-testing approaches and predictions within the QSAR Toolbox more relevant. The representatives from industry expressed their wishes of achieving a better understanding on how non-testing approaches are applied for registration purposes. "Regulators and registrants need to build a comfort level such that substantial non-testing approaches can be applied to read across Annex VIII endpoints including 28-day studies", said René Hunziker of Dow. Geoffrey Hynes from Givaudan agreed: "There can be future problems for the longer term tests. However, the data obtained from the Toolbox could be of real benefit for a weight of evidence argument."
Users of the Toolbox would also like to see how ECHA evaluates the results of non-testing approaches. Dr Patlewicz admitted that her company lacks concrete case studies from which to benchmark whether their scientific justifications are sufficiently detailed and reasonable. "We just don't know how these approaches are going to be evaluated", she said and continued: "Obviously, it is not the role of ECHA to provide an approval, but we do need more dialogue to share and exchange best practice both with ECHA and within industry so that ultimately registrants have a clearer understanding of what is fit for regulatory purpose. In this way, submissions should become more consistent, instead of each registrant having their own interpretation of what ECHA Guidance requires." Stéphanie Ringeissen from L'Oréal joined this petition:" If ECHA can share what is acceptable, more people can be convinced of the usefulness of the Toolbox."
In view of these challenges, users of the Toolbox welcomed initiatives from ECHA to increase the dialogue between the users and the Agency. "The support of ECHA is good and the organisation of this workshop is a good example", stated Dr Ringeissen. "The possibility for industry players to be able to give feedback on the development of the tool shows how ECHA is willing to adapt the tool to the needs of the users", she continued. Besides workshops and documentation, the OECD hosts a discussion forum on its website to maintain an ongoing dialogue with users of the Toolbox. "On the forum it is easy to speak to someone from ECHA or the OECD and any questions are answered in one or two days. New users of the forum could benefit from this great help", appreciated Dr Hynes.
The participants at the first QSAR Toolbox workshop also discussed the needs for further development. Apart from improvements in the user interface and better possibilities of data exchange between the Toolbox and IUCLID, most of the participants mentioned the availability of more data as the key feature to increase the usefulness and reliability of the software.
Dr Ringeissen acknowledged that there is a need for more good quality data, with more reference papers and a bibliography. According to Dr Hynes, one of the shortcomings of the Toolbox is the lack of some specific data. "For example, on fragrance substances, there are lots of data out there, but we would like to see more. REACH should help to fill in these data gaps when the dossier result data for 2010 substances is entered into the Toolbox in the next version", he said.
Increasing the available databases would also increase the reliability of the predictions and outputs of the Toolbox. "It is very important to be able to assess how the data was generated to give an overall confidence that the data is relevant to your substance. Sometimes there are data, but we cannot use it because the reference cannot be substantiated", Dr Hynes explained.
The QSAR Toolbox has a much wider application than its use for registration purposes. It has become a tool used everyday for many companies, especially in the research and development phase. Dr Patlewicz explained that her company uses the Toolbox to evaluate substances at a research and development level to gain a perspective of the likely hazards for prioritisation purposes. In a similar way, Dr Hunziker said that the Toolbox helps develop an understanding of the effects of potential chemicals. "For our R&D molecules, not linked to existing businesses", he explained, "we really appreciate the Toolbox because it can be used as an internal screening tool when we come with chemistry that we have not seen at all in our company. We can gain an understanding of potential effects of new candidates in a very rapid way."
Text by Eduardo Alonso
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