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:	388
	Name:	pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]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: Dibenzo[a.h]anthracene
	Labels:
	CAS:	53-70-3
	InChi Code:	InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

Properties

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

Value	Source or prediction
6.25	experimental value
5.911	Tab2.Model_2: logKoc (Training set)

M3.GHLI: Global half-life index i

Value	Source or prediction
2.42434	experimental value
2.0354	Tab2.Model_3: Global half-life index (Training set)

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
0.210825461	experimental value
0.3338	Tab2.Model_5: Metab. biotransf. fish (Training set)