Community Research and Development Information Service - CORDIS

Data set of pesticides (130 compounds) with five toxicity end-points and thousands of chemical descriptors

We developed a data set that provides a measure of toxicity for a group of compounds by selecting synthetic pesticides with structures similar to that of allelochemicals. In particular, all compounds contain an aromatic and/or heterocyclic ring with N and O.

We collected for them different species (rat, daphnia, quail, duck. trout) toxicity values comparing three different databases. We evaluated the minimum energy conformation for each compound and two different approaches to generate data of molecular descriptors were applied. We calculated atom based (some hundred) and field based (some thousands) descriptors.

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Istituto Mario Negri
Via Eritrea 62
20157 Milano
Italy
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