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Database

Fathead minnow and honey bee Toxicity Database

Computational toxicology is an alternative tool to investigate the potential adverse effects to human health and the ecotoxicological risk of chemical substances. In vivo and in vitro evaluations are too laborious, expensive and time consuming; therefore, in silico techniques are useful as a screening level environmental hazard identification tool. Fathead minnow and honey bee are two important aquatic and terrestrial toxicity endpoint targets, respectively. A large database of Fathead minnow (FHM) and honey bee (HB) toxicity were built. FHM toxicity database were consisted contained a training set of 554 compounds and a test set of 295 compounds. The FHMT endpoint of each compound was expressed as the concentration lethal to 50% of the organisms (LC50) for FHM in 96-h flow-through exposure tests. The threshold value of LC50 = 0.5 mmol/L was chosen to divide the data set into high acute FHMT compounds and low acute FHMT ones. Compounds with the value of LC50 more than 0.5 mmol/L were assigned as high acute FHMT compounds, whereas others were assigned as low acute FHMT compounds. The 195 pesticides or pesticide-like molecules for HBT were collected form US EPA ECOTOX database. The HBT endpoint to Apis mellifera was expressed as the dose lethal to 50% of the organisms (LD50) in a 48-h exposure tests. The threshold value of LD50 = 100 μg/bee was chosen to designate high acute HBT compounds and low acute HBT compounds. Compounds with the value of LD50 more than 100 μg/bee were assigned as high acute HBT compounds, while others were assigned as low acute HBT compounds. Compound name, CAS number, SMILES and LD50 and LC50 value can be downloaded as following:

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The detail description about databases can be found in the reference 1.

Reference

(1). Feixiong Cheng, Jie Shen, Weihua Li, Philip W. Lee* and Yun Tang*. In Silico Prediction of Terrestrial and Aquatic Toxicities for Diverse Chemicals. Chinese Journal of Pesticides Science. 2010, 12 (4): 477-488.