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Database

Tetrahymena pyriformis Toxicity Database

There is an increasing need for the rapid safety assessment of chemicals by both industries and regulatory agencies throughout the world. In silico techniques are practical alternatives in the environmental hazard assessment. It is especially true to address the persistence, bioaccumulative and toxicity potentials of organic chemicals. Tetrahymena pyriformis toxicity (TPT) is often used as a toxicology endpoint. 1571 diverse chemicals were collected from literatures and composed of the largest diverse data set for TPT. Toxicity data was expressed as the negative logarithm of 50% growth inhibitory concentration (pIGC50) values and duplicated molecules were removed. The threshold value of pIGC50= -0.5 (compounds with pIGC50 > -0.5 were assigned as TPT and others as non-TPT) was chosen for discriminating TPT and non-TPT compounds. The entire data set were then divided into 1217 TPT and 354 non-TPT compounds. The chemical name, CAS numbers, SMILES strings and pIGC50 value of 1571 compounds 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, Yue Yu, Guixia Liu, Philip W. Lee and Yun Tang*. In Silico Prediction of Tetrahymena pyriformis Toxicity for Diverse Industrial Chemicals with Substructure Pattern Recognition and Machine Learning Methods. Chemosphere (2010), doi:10.1016/j.chemosphere.2010.11.043.