Fatty acids, C9, hexaesters with dipentaerythritol

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

biodegradation in water: ready biodegradability

Remarks:

estimated

Type of information:

(Q)SAR

Remarks:

BIOWIN by EPI SUITE v4.10

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Deviations:

no

Principles of method if other than guideline:

QSAR (BIOWIN v4.10)

Specific details on test material used for the study:

3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol
SMILES: CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT: 1095.65

Oxygen conditions:

other: not applicable

Inoculum or test system:

other: not applicable

Key result

Parameter:

half-life in days (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

Biowin1 (Linear Model Prediction): Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant
Biowin4 (Primary Biodegradation Timeframe): Weeks-Months
Biowin5 (MITI Linear Model Prediction): Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable). This method  is based on application of Bayesian analysis to ready biodegradation data. Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.

Validity criteria fulfilled:

not applicable

Interpretation of results:

not readily biodegradable

Conclusions:

Under the study conditions, the test substance is not considered to be readily biodegradable.

Executive summary:

A study was conducted to evaluate the ready biodegradability of the tests substance according to EPI SUITE (BIOWIN v4.10). It is expected that the substance is not readily biodegradable based on overall results from several BIOWIN predictions (US EPA, 2014).

Reference 2

Endpoint:

biodegradation in water: ready biodegradability

Remarks:

estimated

Type of information:

(Q)SAR

Remarks:

BIOWIN by EPI SUITE v4.10

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Deviations:

no

Principles of method if other than guideline:

QSAR (BIOWIN v4.10)

Specific details on test material used for the study:

Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid
SMILES:
CCCCC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C60 H110 O13
MOL WT: 1039.54

Oxygen conditions:

other: not applicable

Inoculum or test system:

other: not applicable

Key result

Parameter:

half-life in days (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

Biowin1 (Linear Model Prediction): Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant
Biowin4 (Primary Biodegradation Timeframe): Weeks
Biowin5 (MITI Linear Model Prediction): Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable). This method  is based on application of Bayesian analysis to ready biodegradation data. Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.

Validity criteria fulfilled:

not applicable

Interpretation of results:

not readily biodegradable

Conclusions:

Under the study conditions, the test substance is considered not readily biodegradable.

Executive summary:

A study was conducted to evaluate the ready biodegradability of the tests substance according to EPI SUITE (BIOWIN v4.10). It is expected that the substance is not readily biodegradable based on overall results from several BIOWIN predictions (US EPA, 2014).

Reference 3

Endpoint:

biodegradation in water: ready biodegradability

Remarks:

estimated

Type of information:

(Q)SAR

Remarks:

BIOWIN by EPI SUITE v4.10

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Deviations:

no

Principles of method if other than guideline:

QSAR (BIOWIN v4.10)

Specific details on test material used for the study:

Fatty acids, C5-9, hexaesters with dipentaerythritol
SMILES: O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCC
CHEM : Fatty acids, one molecule of C7 acid and 5 molecules of iC9 acid, hexaester with DPE
MOL FOR: C58 H106 O13
MOL WT: 1011.48

Oxygen conditions:

other: not applicable

Inoculum or test system:

other: not applicable

Key result

Parameter:

half-life in days (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

Biowin1 (Linear Model Prediction): Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Recalcitrant
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction): Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable). This method  is based on application of Bayesian analysis to ready biodegradation data. Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.

Validity criteria fulfilled:

not applicable

Interpretation of results:

not readily biodegradable

Conclusions:

Under the study conditions, the test substance is considered not readily biodegradable.

Executive summary:

A study was conducted to evaluate the ready biodegradability of the tests substance according to EPI SUITE (BIOWIN v4.10). It is expected that the substance is not readily biodegradable based on overall results from several BIOWIN predictions (US EPA, 2014).

Description of key information

Based on QSAR estimations, the test substance is not expected to be readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:

under test conditions no biodegradation observed

Type of water:

freshwater

Additional information

A study was conducted to evaluate the ready biodegradability of one of the main constituents of the test substance, 3,5,5 trimethylhexanoic acid hexaesters of dipentaerythritol, according to EPI SUITE (BIOWIN v4.10). It is expected that the substance is not readily biodegradable based on overall results from several BIOWIN predictions (US EPA, 2014).

A study was conducted to evaluate the ready biodegradability of a second main constituent of the test substance, hexaesters of dipentaerythritol (with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid), according to EPI SUITE (BIOWIN v4.10). It is expected that the substance is not readily biodegradable based on overall results from several BIOWIN predictions (US EPA, 2014).

A study was conducted to evaluate the ready biodegradability of a third main constituent of the test substance, fatty acids, C5-9, hexaesters with dipentaerythritol, according to EPI SUITE (BIOWIN v4.10). It is expected that the substance is not readily biodegradable based on overall results from several BIOWIN predictions (US EPA, 2014).