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Biodegradation in water: screening tests

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Endpoint:
biodegradation in water: screening tests
Type of information:
(Q)SAR
Adequacy of study:
supporting 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
Principles of method if other than guideline:
BioWin v4.10. Biowin runs 7 models: Biowin1  =  linear probability model (Howard et al. (1992)); Biowin2 =  nonlinear probability model (Howard et al. (1992)); Biowin3  =  expert survey ultimate biodegradation model (Boethling et al. (1994)); Biowin4  =  expert survey primary biodegradation model (Boethling et al. (1994)); Biowin5  =  MITI linear model (Tunkel et al. (2000));  Biowin6  =  MITI nonlinear model (Tunkel et al. (2000)) and Biowin7  =  anaerobic biodegradation model (Meylan et al. (2007)). Howard, P.H., Boethling, R.S., Stiteler, W.M., Meylan, W.M., Hueber, A.E., Beauman, J.A., Larosche, M.E. 1992. Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data. Environ. Toxicol. Chem. 11:593-603. Boethling, R.S., Howard, P.H., Meylan, W., Stiteler, W., Beaumann, J., Tirado, N. 1994. Group contribution method for predicting probability and rate of aerobic biodegradation. Environ. Sci. Technol. 28:459-65. Tunkel, J., Howard, P.H., Boethling, R.S., Stiteler,W., Loonen, H. 2000. Predicting Ready Biodegradability in the Japanese Ministry of International Trade and Industry Test. Environ. Toxicol. Chem. 19:2478-2485. Meylan, W., Boethling, R.S., Aronson, D., Howard, P., Tunkel, J. 2007. Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential. Environ. Toxicol. Chem. 26:1785-1792
Details on study design:
not applicable

All functional groups and fragments of Neopentyl Glycol Dipelargonate are present in the training set, so this substance falls within the applicability domain of the QSAR.

--------------------------- BIOWIN v4.10 Results ----------------------------

  Biowin1 (Linear Model Prediction)    :  Biodegrades Fast

  Biowin2 (Non-Linear Model Prediction):  Biodegrades Fast

  Biowin3 (Ultimate Biodegradation Timeframe):  Weeks

  Biowin4 (Primary  Biodegradation Timeframe):  Days

  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:  YES

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin1 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.1084 |  0.2169

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  0.1742 |  0.3484

Frag |  1  |  Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.1839

MolWt|  *  |  Molecular Weight Parameter                |         | -0.1831

Const|  *  |  Equation Constant                         |         |  0.7475

============+============================================+=========+=========

  RESULT   |    Biowin1 (Linear Biodeg Probability)     |         |  0.9457

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin2 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  1.8437 |  3.6874

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  4.0795 |  8.1590

Frag |  1  |  Carbon with 4 single bonds & no hydrogens | -1.7232 | -1.7232

MolWt|  *  |  Molecular Weight Parameter                |         | -5.4614

============+============================================+=========+=========

  RESULT   |  Biowin2 (Non-Linear Biodeg Probability)   |         |  0.9995

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin3 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.2983 |  0.5967

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  0.1402 |  0.2804

Frag |  1  |  Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.2121

MolWt|  *  |  Molecular Weight Parameter                |         | -0.8499

Const|  *  |  Equation Constant                         |         |  3.1992

============+============================================+=========+=========

  RESULT   |  Biowin3 (Survey Model - Ultimate Biodeg)  |         |  3.0142

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin4 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       |  0.2691 |  0.5381

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  0.2290 |  0.4579

Frag |  1  |  Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.1534

MolWt|  *  |  Molecular Weight Parameter                |         | -0.5549

Const|  *  |  Equation Constant                         |         |  3.8477

============+============================================+=========+=========

  RESULT   |   Biowin4 (Survey Model - Primary Biodeg)  |         |  4.1355

============+============================================+=========+=========

Result Classification:   5.00 -> hours     4.00 -> days    3.00 -> weeks

 (Primary & Ultimate)    2.00 -> months    1.00 -> longer

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin5 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  0.3437 |  0.6875

Frag |  1  |  Carbon with 4 single bonds & no hydrogens |  0.0676 |  0.0676

Frag |  4  |  Methyl  [-CH3]                            |  0.0004 |  0.0016

Frag | 16  |  -CH2-  [linear]                           |  0.0494 |  0.7907

MolWt|  *  |  Molecular Weight Parameter                |         | -1.1442

Const|  *  |  Equation Constant                         |         |  0.7121

============+============================================+=========+=========

  RESULT   |  Biowin5 (MITI Linear Biodeg Probability)  |         |  1.1153

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin6 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  2.4462 |  4.8923

Frag |  1  |  Carbon with 4 single bonds & no hydrogens |  0.3990 |  0.3990

Frag |  4  |  Methyl  [-CH3]                            |  0.0194 |  0.0777

Frag | 16  |  -CH2-  [linear]                           |  0.4295 |  6.8719

MolWt|  *  |  Molecular Weight Parameter                |         |-11.1031

============+============================================+=========+=========

  RESULT   |Biowin6 (MITI Non-Linear Biodeg Probability)|         |  0.9750

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Less Than 0.5 indicates --> NOT Readily Degradable

------+-----+--------------------------------------------+---------+---------

TYPE | NUM |       Biowin7 FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  

------+-----+--------------------------------------------+---------+---------

Frag |  2  |  Linear C4 terminal chain  [CCC-CH3]       | -0.3177 | -0.6355

Frag |  2  |  Ester   [-C(=O)-O-C]                      |  0.1719 |  0.3437

Frag |  1  |  Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.3342

Frag |  4  |  Methyl  [-CH3]                            | -0.0796 | -0.3183

Frag | 16  |  -CH2-  [linear]                           |  0.0260 |  0.4158

Const|  *  |  Equation Constant                         |         |  0.8361

============+============================================+=========+=========

  RESULT   |   Biowin7 (Anaerobic Linear Biodeg Prob)   |         |  0.3077

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

Ready Biodegradability Prediction: (YES or 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 (see Help).  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.

  

Interpretation of results:
readily biodegradable
Conclusions:
Based on the outcome of the QSAR models, it can be concluded that the substance can be regarded as readily biodegradable.
Endpoint:
biodegradation in water: ready biodegradability
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Well documented study according to OECD guidelines.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
Deviations:
yes
Remarks:
no toxicity test performed with inoculumn
GLP compliance:
no
Remarks:
The test was performed in accordance with the ISO/IEC 170125
Specific details on test material used for the study:
Standard production
Oxygen conditions:
aerobic
Inoculum or test system:
activated sludge, domestic, adapted
Details on inoculum:
The active sludge used as inoculum, was collected directly from oxidation tank of the waste water treatment plant of Novara (Acqua Novara VCO Spa). The sludge was collected the day of the start of the test, the pH was 7,1 and the concentration of total solids was about 7 g/l. In laboratory the sludge was diluted with deionised water until a final concentration of 1,20g/l and kept in aeration for about 5 hours. At the end of the aeration period the diluted sludge was used directly as inoculum. A volume of 100ml of sludge (0,120g of total solids) is added to each reactor.
Duration of test (contact time):
28 d
Initial conc.:
ca. 33 mg/L
Based on:
ThCO2
Parameter followed for biodegradation estimation:
CO2 evolution
Details on study design:
Apparatus
The apparatus used is the same described in OECD 301 B. The total volume of aqueous medium + inoculum was 3000ml in each reactor. The test is carried out at room temperature.


Test Set Up
A total of 6 reactors were used: 2 blanks, without test sample for the determination of the background respiration, 2 test samples with TMP-PA and 2 positive control with cellulose. The reactors were filled up to a total volume of 3000ml with deionised water with phosphate buffer and mineral salts, as described in OECD 301 B guideline, and 100 ml of the inoculum.
Reference substance:
acetic acid, sodium salt
Key result
Parameter:
% degradation (CO2 evolution)
Value:
ca. 83.06
St. dev.:
4.2
Sampling time:
28 d
Remarks on result:
other: Readily biodegradable
Details on results:
The biodegradation (% B) is calculated by dividing the total CO2 production (minus the blank production) per the theoretical CO2 (ThCO2), that is the maximum amount of CO2 that the sample would evolve if all the organic carbon content is oxidized to CO2.

% B = [(CO2) c -(CO2) b / ThCO2]  100

where :
(CO2) c mg of CO2 evolved from the test material reactor
(CO2) b mg of CO2 evolved from the blank reactor
ThCO2 mg of theoretical CO2
Results with reference substance:
At the end of the test, after 28 days, an absolute biodegradation of 77.71% was obtained for with the sodium acetate.

CO2cumulative production (mg)

Time (days)

T3/17

T3/18

T3/21

T3/22

T3/23

T3/24

 

Blank

Blank

Neopentyl Glycol Dipelargonate Sample 1

Neopentyl Glycol Dipelargonate Sample 2

CH3COONa

CH3COONa

0

0

0

0

0

0

0

3

10,56

10,56

22,44

43,56

68,64

56,76

6

23,50

25,08

84,48

118,80

118,80

109,56

10

43,30

43,56

170,28

205,92

157,08

154,44

14

56,50

56,76

217,80

269,28

184,80

184,80

17

73,66

72,60

242,88

306,24

205,92

211,20

21

86,86

85,80

260,04

330,00

224,40

233,64

28

104,02

102,96

278,52

353,76

248,16

258,72

Biodegradation values

Time (days)

%Biod.

Neopentyl Glycol Dipelargonate Sample 1

%Biod.

Neopentyl Glycol Dipelargonate Sample 2

%Biod.

CH3COONa

%Biod.

CH3COONa

0

0

0

0

0

3

5,44

11,34

30,19

23,87

6

27,54

32,49

49,13

44,06

10

58,04

55,86

59,08

57,37

14

73,74

73,11

66,62

66,23

17

77,67

80,14

69,03

71,35

21

79,48

83,77

71,77

76,12

28

80,08

86,04

75,20

80,22

Biodegradation average values after 28 days of test


Test Item

Biodegradation (%)

Biodegradation (%) Relative to Sodium Acetate (positive control)

Neopentyl Glycol Dipelargonate

83,06 (±4,21)

106,53

Sodium Acetate

77,71 (±3,55)

100,00

Validity criteria fulfilled:
yes
Remarks:
The difference among the replicates was less than 20%. The positive control reached the pass level. The total CO2 evolution in the inoculum blank at the end of the test was below 40 mg/l medium
Interpretation of results:
readily biodegradable
Conclusions:
At the end of the test (after 28 days) the biodegradation of the Neopentyl Glycol Dipelargonate was 83,06 (± 4,21) and on the basis of the obtained result it can be declared “Readily Biodegradable”.
Executive summary:

The determination of the biodegradation in an aqueous medium of Neopentyl Glycol Dipelargonate (lot numberAH1101.01) was carried out according to test method OECD 301 B (modified sturm test), and had a duration of 28 days. The test was carried out at room temperature (°C± 2), in parallel sodium acetate (CH3COONa, soluble) was tested aspositive control. The used inoculum was active, in fact the positive control reached a biodegradation of about 78% at the end of the test. The biodegradation of the tested substance and sodium acetate started immediately. The test exceeded the validity criteria reported in OECD 301 B. In accordance with the guideline, the Neopentyl Glycol Dipelargonate can be claimed as “Readily Biodegradable”: it reached a 60% biodegradation within the 28 days, especially it reached this level in the 10 days window starting from the 10% of biodegradation.

At the end of the test, after 28 days, Neopentyl Glycol Dipelargonate reached an absolute biodegradation of 83,06% , with the sodium acetate at 77,71%.

At the end of the test (after 28 days) the biodegradation of the tested substance was ca. 83 and on the basis of the obtained result it can be declared “Readily Biodegradable”.

Description of key information

The substance can be regarded as readily biodegradable based on the outcome of the OECD301B study by Tosin (2017).

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

The biodegradation was assessed in one experimental key study (Tosin, 2017). This is a well documented study that was carried out according to the OECD guideline 301B. At the end of the test (after 28 days) the biodegradation of the test substance was 83 %. The QSAR supporting study suggests that the substance is readily biodegradable. Thus on the basis of the obtained result, it can be declared as “Readily Biodegradable”.

[Type of water: freshwater]