1,3-dioxepane

Endpoint summary

Description of key information

Not readily biodegradable according to OECD criteria.

Additional information

A respirometer test according to OECD guideline 301 F performed by BASF (1981) shows a biodegradion rate of 10 - 30 % after 28 days. This result is supported by a QSAR estimation carried out with CATALOGIC 301 C (v10.14 June,2017). A biodegradation of 2% after 28 is estimated. The prediction is considered as reliable since the molecule falls into parametric, structural and metabolic domain of the model. The substance is therefore assessed in a weight-of-evidence approach as not readily biodegradable according to OECD criteria.

Metabolites potentially formed during biodegradation of 1,3 -dioxepane were also modelled using CATALOGIC 301C and are listed in the following table

Level	Quantity	LogKow	Smiles	BOD
0	0.9821	0.6749	C1CCCOCO1	0.02
1	8.95E-08	-0.8634	OC1CCCOCO1	0.93
1	8.95E-13	-0.8634	OC1OCCCCO1	0.98
2	8.95E-08	-1.4140	OCOCCCC=O	0.93
2	8.95E-08	-0.1657	OCCCCOC=O	0.98
3	8.95E-08	-1.1613	OCOCCCC(O)=O	0.93
3	8.95E-08	0.0953	OCCCCOC(O)=O	0.98
4	8.95E-08	-0.3958	OCCCC(O)=O	0.91
4	8.95E-08	0.3500	C=O	1.00
4	8.95E-08	0.0706	OC(=O)OCCCC=O	0.98
5	8.95E-08	-0.4205	OC(=O)CCC=O	0.91
5	8.95E-08	-0.4605	OC=O	1.00
5	8.95E-08	-0.2632	OC(=O)CCCOC(O)=O	0.97
6	0.0009204	-0.7543	OC(=O)CCC(O)=O	0.90
6	8.95E-08	-0.4782	OC(=O)C=CCOC(O)=O	0.97
7	8.03E-08	0.5779	CCC(O)=O	1.00
7	8.95E-08	-1.8015	OC(CC(O)=O)COC(O)=O	0.97
8	8.95E-05	-1.8129	OC(=O)CC(=O)COC(O)=O	0.97
9	0.000984	-1.2454	OC(=O)COC(O)=O	0.91
9	8.95E-08	0.0868	CC(O)=O	1.00
10	7.96E-08	-1.0666	OCC(O)=O	1.00
11	7.96E-08	-1.4027	OC(=O)C=O	1.00
12	7.96E-08	-1.7365	OC(=O)C(O)=O	1.00

Considering the BOD predictions and the estimated Log Kow values, it is assumed that no one of the predicted potential metabolites can be identified as relevant degradation product in terms of PBT/vPvB assessment.