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Data of pesticide toxicity, structures and chemical descriptors: Acute toxicity for water flea (Daphnia magna)

The result "Data of pesticide toxicity, structures and chemical descriptors: Acute Toxicity for Water Flea (Daphnia magna) - 38663" is composed by the complete series of compounds used to build the result named “A combined QSAR model for pesticides to predict Acute Toxicity for Water Flea (Daphnia magna) – 38656”. Within this result a complete description of the compounds is given. The description provided can be divided into three levels: chemical, revised structures of the pesticides; mathematical, represented by the molecular descriptors which are the projection of the chemical space into a mathematical space; toxicological, we present a highly accurate set of toxicity values related to the compounds described.
We supply this result for the whole set of 220 pesticides selected to build the result 38656- in the more common format for store such a kind of information. The available files are one of single text with sdf extension, providing both chemical and toxicological information, and one excel file containing several worksheets for the mathematical representation.

The most suitable sources of toxicological data to be collected in this project were the EPA-OPP, SEEM and BBA databases.

In practice we used U.S. EPA-OPP data. During the project OECD published criteria for the validation of QSAR; one of these criteria states that components of the model have to be given, which includes the toxicity data.

A first essential characteristic regards the number of chemical with toxicity data available. Among the available databases the EPA-OPP was the one with more data and was selected as primarily source for the data.

Additionally several sources of ecotoxicological data have been identified and taken into account to produce the datasets. Only high quality data have been used and compared between databases, as a further check. We defined a procedure to identify a single toxicity value in a reproducible way when multiple values were available. We adopted a conservative approach using the lowest value since this choice is typically preferred in the E.U.

We conclude that the selected values are reliable, with low internal variability as we eliminated compounds with a toxicity range exceeding a factor of four.

We have identified as potential users for this result the very owners of the databases employed within this project. Indeed this result can be employed as an external audit of the results, allowing them to provide more accurate information. Besides, the data has been collected and stored in a systematic way that might be useful for regulatory bodies and industries, granting them a fast and easy source of data related with rainbow trout toxicity for pesticides.

A third kind of potential users are academic researches working in modelling. For such a kind of research a reliable source of data is of the outmost importance, this result grants an outstanding set of data useful for assessing the validity on brand new approaches, allowing the calibration of material and methodologies for researchers not only working in pesticides toxicity. Since the data must be public available this result is an obvious benefit for the social welfare.

The dissemination of this result is oriented in two directions. We have presented the result during the European workshop. The attendants of this workshop are placed in key institutions related with pesticides development.

We have sent this result to different challenges in QSAR modelling and therefore it has started to be used by other researchers, allowing the public the download of this result in the DEMETRA web site.

As we have mentioned there are available several databases, which contains similar information. But the data is not always comparable, rationally structured or exact. A thorough revision of the data with a strict filtering was necessary in order to assure the goodness of the data to be employed. Precisely a big deal of the work performed within DEMETRA project has been directed to collect and verify the integrity of the data, providing to third parties a reliable source of information rationally structured.
This result cannot give a material benefit in economical terms, but it is a useful hint for those organizations involved in the pesticide development. This result provides a reliable source of data that can be used in several ways. It is a ready-to-use source of data, for evaluation of the state of the art about pesticide environmental toxicity for Rainbow trout. There are other applications like the development of new QSAR models useful to complement the models presented as results 38655, 38656, 38657, 38658 and 38659.

It is as well a source of reliable data ready to be employed within the developing of new QSAR approaches.

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