Piperazine

Biodegradation in soil

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in soil: simulation testing

Remarks:

Prediction of degradation products using CATALOGIC v.5.14.5 BOD 28 days MITI (OECD 301C) v.11.16

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
OASIS Catalogic v.5.14.1.5

2. MODEL (incl. version number)
CATALOGIC 301C v.11.16

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance as well as its primary half-life, ultimate half-life, and its metabolites and their quantitative distribution.
Information on the degradation products are required for substances manufactured or imported in quantities of > 100 t/y or more. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment.

Principles of method if other than guideline:

Estimation of ready biodegradation and degradation products using CATALOGIC v.5.14.5 BOD 28 days MITI (OECD 301C) v.11.16

GLP compliance:

no

Test type:

other: QSAR

Oxygen conditions:

aerobic

Key result

Remarks on result:

other: The applied QSAR model was used to predict the identity and quantity of the degradation products of the substance.

Transformation products:

yes

-Concomitant predictions :
Not ready degradable
Primary Half Life = 5y 10m 19d
Ultimate Half Life = 7y 6m 15d

- Predicted value (model result): O2 -consumption (BOD) = 0.01 ± 0.0259

 

Predicted metabolites:

Table: QSAR prediction for CAS-#110-85-0 (Piperazine) using CATALOGIC 301C v11.16 (OASIS CATALOGIC v5.14.1.5; metabolites with a quantity > 0.001 mol/mol parent after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.16)

#	Metabolite No	Smiles	CAS-#	Name	Quantity (mol/mol parent)	LogKow	BOD prediction (% after 28 d)	PBT-Assessment (ECHA (disseminated substances)
parent	1	C1CNCCN1	110-85-0	Piperazine	0.991	-1.24	1
1	11	NCC(O)=O	56-40-6	2-aminoacetic acid	0.002664	-3.408	62	not PBT/vPvB
2	9	NCCN	460-19-5	oxalonitrile	0.001163	-1.618	67	not PBT/vPvB
3	4	NCCNCC(O)=O	24123-14-6	2-(2-aminoethyl)acetic acid	0.0007161	-3.922	73	not listed
4	2	OC1CNCCN1		piperazin-2-ol	8.99E-06	-2.337	75	not listed
5	10	NCC=O	6542-88-7	2-aminoacetyldehyde	0	-1.637	72	not listed
6	5	OC(=O)C=O	298-12-4	Glyoxylic acid	0	-1.403	100	not PBT/vPvB
7	3	NCCNCC=O		1-(1-aminoethylamino)acetaldehyde	0	-2.151	76	not listed
8	6	OC(=O)C(O)=O	144-62-7	oxalic acid	0	-1.736	100	not PBT/vPvB

 

Conclusion:

predicted metabolites: 8

2 metabolites: quantity >0.001; thereof: 2 RBD and log Kow <3; conclusion: neither PBT nor vP/vB

6 metabolites: quantity <0.001; thereof: 6 RBD and log Kow <3; conclusion: neither PBT nor vP/vB

T: not assessed as no critical combination nRBD (~P/vP) plus log Kow >3 (~B/vB)

Description of key information

No data are available on degradation rates in soil therefore, the substance is regarded as P/vP from a precautionary point of view.

Degradation products were predicted using a QSAR model. The relevant degradation products are readily biodegradable.

Additional information

QSAR-disclaimer:

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

For the assessment of the substance, (Q)SAR results were used for the prediction of potential degradation products. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.

Therefore, experimental simulation testing on soil is not provided.

Assessment:

No experimental simulation testing on soil has been performed although piperazine is not readily biodegradable. For the persistence assessment, the substance itself is assessed to be P/vP from a precautionary point of view. Potentially forming degradation products have been predicted using a valid QSAR model (CATALOGIC v.5.14.5 BOD 28 days MITI (OECD 301C) v.11.16). The substance is within the applicability domain of the model. The model predicted eight degradation products, of which two can be regarded as relevant based on their predicted quantity (> 0.1%; 2-aminoacetic acid, CAS 56-40-6; oxalonitrile, CAS 460-19-5). These relevant degradation products were evaluated with regard to their biodegradability and bioaccumulation potential based on QSAR data. Both substances were readily biodegradable. Significant accumulation is not to be expected. Thus they are neither PBT, nor vPvB.