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:	1221
	Name:	pentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzo[b]chrysene
	Labels:
	CAS:	214-17-5
	InChi Code:	InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H

Properties

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
0.580825461	experimental value
0.3353	Tab2.Model_5: Metab. biotransf. fish (Training set)