Zinc 3,5,5-trimethylhexanoate

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

biodegradation in water: ready biodegradability

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
BIOWIN (EPISuite v4.11)

2. MODEL (incl. version number)
BIOWIN v4.10

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(CC(=O)O)CC(C)(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF report.

5. APPLICABILITY DOMAIN
Please refer to the attached QMRF report.

6. ADEQUACY OF THE RESULT
Please refer to the attached QPRF.

Guideline:

other: REACH Guidance on QSARs R.6

Version / remarks:

2008

Principles of method if other than guideline:

BIOWIN v.4.10 (EPISuite) for Biodegradation

GLP compliance:

no

Specific details on test material used for the study:

Smiles notation: CC(CC(=O)O)CC(C)(C)C

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

BIOWIN v4.10 Results

Biowin1 (Linear Model Prediction): Biodegrades Fast (value: 0.5610)

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast (value: 0.4211)

Biowin3 (Ultimate Biodegradation Timeframe): Weeks (value: 3.0020)

Biowin4 (Primary Biodegradation Timeframe): Days (value: 3.8516)

Biowin5 (MITI Linear Model Prediction): Readily Degradable (value: 0.5400)

Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable (value: 0.5812)

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrades Fast (value: 0.2565)

Ready Biodegradability Prediction: Yes

Interpretation of results:

readily biodegradable

Conclusions:

Based on the outcome of the model, 3,5,5-trimethylhexanoic acid is considered as readily biodegradable. 3,5,5-trimethylhexanoic acid is within the applicability domain of BIOWIN v.4.10. Thus, the prediction is fully reliable and addresses the information requirement of Regulation (EC) No 1907/2006 (REACH) Annex VII section 9.2.1.1.

Reference 2

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

experimental study

Adequacy of study:

key study

Study period:

12/18/1995 - 1/18/1996

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: According to or similar to guidline OECD 301F

Qualifier:

according to guideline

Guideline:

OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test)

Deviations:

yes

Remarks:

Sludge was collected on day -3 of the test instead of day -1. The test medium was aerated for 72 hours prior to experimental initiation. These two deviations occurred because the test started late due to inclement weather which closed the testing site.

GLP compliance:

not specified

Oxygen conditions:

aerobic

Inoculum or test system:

activated sludge, domestic, non-adapted

Details on inoculum:

Sludge collected from a domestic wastewater treatment facility in New Jersey.

Initial conc.:

ca. 31 - < 50 mg/L

Based on:

not specified

Parameter followed for biodegradation estimation:

O2 consumption

Reference substance:

benzoic acid, sodium salt

Parameter:

% degradation (O2 consumption)

Value:

11

St. dev.:

8.64

Sampling time:

28 d

Remarks on result:

other: Calculated by respirometer software using the theoretical oxygen demand (ThOD) and the mass of the test material added.

Interpretation of results:

other: not readily biodegradable

Conclusions:

For biodegradation in water, Neodecanoic acid, has a Percent Biodegradation of 11.00%.

Executive summary:

Neodecanoic acid was not inherently biodegradable under the conditions of the study.

Reference 3

Endpoint:

biodegradation in water: ready biodegradability

Data waiving:

other justification

Justification for data waiving:

other:

Description of key information

The fate of zinc 3,5,5 -trimethyl hexanoate in the environment is most accurately evaluated by separately assessing the fate of its constituents zinc cations and trimethyl hexanoate anions.

 

Zinc

Biodegradation is not applicable for zinc. For water, information is available on the removal of metals from the water column. The removal from the water column was modeled referring to the EUSES model parameters and different conditions of pH.Zinc is removed by > 70% under the reference conditions for EU regional waters (EUSES).

Trimethyl hexanoate

The environmental fate of trimethyl hexanoate is (in parts) assessed based on data available for its structural analogue neodecanoic acid. Neodecanoic acid is not readily biodegradable (11% biodegradation in 28 d) based on results of a standard OECD ready biodegradation test. However, based on the QSAR prediction with BIOWIN (v4.10), 3,5,5-trimethyl hexanoic acid may be considered as readily biodegradable.