10967/115 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.

Compound

ID:p86
Name:2,4,6-tri-tert-butylphenol
Description:
Labels:Validation, 1
CAS:732-26-3
InChi Code:InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

Properties

LogBCF: Fish bioconcentration factor as logBCF

ValueSource or prediction
4.14

experimental value

2.4138

Tab2: Multilinear model for diverse chemicals (External validation set 1)

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