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:	788
	Name:	pentacyclo[10.6.2.0²,⁷.0⁸,²⁰.0¹⁵,¹⁹]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzo[e]pyrene
	Labels:
	CAS:	192-97-2
	InChi Code:	InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

Properties

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

Value	Source or prediction
6.07	experimental value
5.4762	Tab2.Model_2: logKoc (Training set)