10967/198 - QDB Compounds

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Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943.

Compound

ID:Tr_1
Name:2,4-D 1-Butyl Ester
Description:
Labels:
CAS:94-80-4
InChi Code:InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3

Properties

pLC50: Quail dietary toxicity as log(1/LC50) [-log(mmol/L)]

ValueSource or prediction
-1.557

experimental value

-1.40921

Eq.3: Model for pesticides (Training set)

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