10967/180 - QDB Compounds

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Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.

Compound

ID:113
Name:1,3-dimethylbenzene
Description:
Labels:Training
CAS:108-38-3
InChi Code:InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.01

experimental value

-0.16

Eq1: Full Model (Training set)

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