Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

	ID:	793
	Name:	pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibenz[a,j]anthracene
	Labels:
	CAS:	224-41-9
	InChi Code:	InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

Value	Source or prediction
6.02	experimental value
5.9066	Tab2.Model_2: logKoc (Training set)