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Environmental fate & pathways

Biodegradation in water: screening tests

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Endpoint:
biodegradation in water: ready biodegradability
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non-GLP study, according to OECD guideline 301 B with deviations. Results and performance only briefly reported.
Qualifier:
according to guideline
Guideline:
OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
Deviations:
yes
Remarks:
the volume of the test solution was reduced from 3.0 L to 1.5 L. The CO2 formed by biodegradation was absorbed with NaOH and determined on a carbon analyzer. Due to the poor solubility of the test substance in water, an emulsifier was used.
GLP compliance:
no
Oxygen conditions:
aerobic
Inoculum or test system:
activated sludge, domestic, non-adapted
Details on inoculum:
- Source of inoculum/activated sludge: Bacteria collected from activated sludge of the sewage treatment plant of CH-4106 Therwil on 12/06/1989
- Preparation of inoculum for exposure: Preparation was carried out according to the method described in the guideline
Duration of test (contact time):
28 d
Initial conc.:
10.2 mg/L
Based on:
test mat.
Initial conc.:
21.5 mg/L
Based on:
test mat.
Parameter followed for biodegradation estimation:
CO2 evolution
Details on study design:
TEST CONDITIONS
1200 ml of the mineral solution with the inoculum were aerated for 24 hours in the test vessel. In 300 ml mineral solution 0.5 ml Nonylphenol 10EO5PO (solution of 30 mg in 100 ml bidist. water) and 15.3 rsp. 32.3 mg of the test substance were added and homogenized. This solution was given to the test vessels which was immediately connected to the CO2 traps.
- Solubilising agent (type and concentration if used): Emusifier Nonylphenol 10EO5PO
- Test temperature: 20 ±2°C

TEST SYSTEM
- Culturing apparatus: 2 L flasks (dark brown glass) equipped with gas inlet and magnetic stirrer
- Number of culture flasks/concentration: 1
- Method used to create aerobic conditions: Air = 25 ml/min free of carbon dioxid
- Measuring equipment: carbon analyzer
- Details of trap for CO2 and volatile organics if used: Determination of the initial CO2 of the 0.05 N sodium hydroxide and the CO2, absorbed in the absorbers filled with 200 ml 0.05 N sodium hydroxide.

SAMPLING
- Sampling frequency: Determination of CO2 on day 6, 10, 13, 17, 20, 24, 27 and 28

CALCULATIONS
- The biodegradation was calculated on the basis of the theoretical carbon content of the test substance and the cumulative quantities of carbon dioxide determined on the days of measurements. For the calculation the formula given in the guideline was used.

Reference substance:
aniline
Remarks:
20 mg/L
Parameter:
% degradation (CO2 evolution)
Value:
0
Sampling time:
28 d
Remarks on result:
other: 10.2 mg test substance/L
Parameter:
% degradation (CO2 evolution)
Value:
1
Sampling time:
28 d
Remarks on result:
other: 21.5 mg test substance/L
Results with reference substance:
20 mg/L= 80% in 28 days
Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
OASIS Catalogic v5.11.19

2. MODEL (incl. version number)
CATALOGIC 301C v.09.13

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 and identifies its degradation betabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. 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 in water using CATALOGIC v5.11.19 BOD 28 days MITI (OECD 301C) v09.13
GLP compliance:
no
Oxygen conditions:
aerobic
Inoculum or test system:
other: Model calculation
Duration of test (contact time):
28 d
Parameter:
% degradation (O2 consumption)
Value:
1
Sampling time:
28 d
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction
Remarks:
parent compound

- Concomitant predictions :

Not readily biodegradable

Primary Half Life = 2m 28d

Ultimate Half Life = 6y 10m 19d

- Predicted value (model result): O2 -consumption (BOD) = 0.01 ± 9.19E-3

Metabolite prediction:

Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19)

SMILES code logKow Quantity after 28d [%] Biodegradation predicted Catalogic 301 C [%] Biodegradation data from OECD Toolbox
CC(C)(C)CC(C)(C)c1ccc(O)c(N2Nc3ccccc3N2)c1 5.7498 80.09 1 not readily
CC(C)(C)CC(C)(C)c1cc(O)c(O)c(N2Nc3ccccc3N2)c1 5.2696 2.331 2 no data
CC(C)(C)CC(C)(C)c1ccc(O)c(N(N)Nc2ccccc2O)c1 4.7718 0.1625 1 no data
CC(C)(CC(C)(C)c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O 4.513 12.51 0 no data
CC(C)(C)CC(C)(c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O 4.1468 2.9 1 no data
CC(C)(CC(C)(C)CO)c1cc(O)c(O)c(N2Nc3ccccc3N2)c1 3.8048 0.3858 3 no data
CC(C)(CC(C)(CO)C(O)=O)c1ccc(O)c(N2Nc3ccccc3N2)c1 3.0482 0.4705 0 no data
CC(C)(CC(C)(c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O)C(O)=O 2.3235 0.9238 0 no data


 

Interpretation of results:
not readily biodegradable
Remarks:
parent substance
Conclusions:
The parent substance is not readily biodegradable. 7 metabolites at a quantity >=0.1% could be identified. According to the predicted BOD and (if available) data from the OECD Toolbox none of these metabolites can be regarded as readily biodegradable. A final conclusion about the degradability/persistency cannot be made.
Endpoint:
biodegradation in water: ready biodegradability
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:
Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.
GLP compliance:
no
Key result
Remarks on result:
other: Ready biodegradability prediction: Substance is not readily biodegradable.
Key result
Remarks on result:
other: Biowin1: Does not biodegrade fast; Biowin2: Does not biodegrade fast; Biowin3: Months; Biowin4: Weeks; Biowin5: Does not biodegrade fast; BIOWIN6: Does not biodegrade fast

BIOWIN (v4.10) Program Results:

==============================

SMILES : c32c(cccc3)nn(c1c(O)ccc(C(C)(C)CC(C)(C)C)c1)n2

MOL FOR: C20 H25 N3 O1

MOL WT : 323.44

 

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

Biowin1 (Linear Model Prediction)   : Does Not Biodegrade Fast

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

Biowin3 (Ultimate Biodegradation Timeframe): Months

Biowin4 (Primary Biodegradation Timeframe): Weeks

Biowin5 (MITI Linear Model Prediction)   : Does Not Biodegrade Fast

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

Ready Biodegradability Prediction: NO

 

TYPE

 NUM

      Biowin1 FRAGMENT DESCRIPTION        

COEFF 

VALUE

Frag

 1 

 Aromatic alcohol [-OH]                  

 0.1158

 0.1158

Frag

 2 

 Carbon with 4 single bonds & no hydrogens

 -0.1839

 -0.3679

MolWt

 * 

 Molecular Weight Parameter               

        

 -0.1540

Const

 * 

 Equation Constant                        

        

 0.7475

RESULT  

Biowin1 (Linear Biodeg Probability)    

        

0.3415

 

TYPE

NUM

Biowin2 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aromatic alcohol [-OH]

0.9086

0.9086

Frag

2

Carbon with 4 single bonds & no hydrogens

-1.7232

-3.4464

MolWt

*

Molecular Weight Parameter

 

-4.5929

RESULT

Biowin2 (Non-Linear Biodeg Probability)

 

0.0160

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

1

Aromatic alcohol [-OH]

0.0564

0.0564

Frag

2

Carbon with 4 single bonds & no hydrogens

-0.2121

-0.4242

MolWt

*

Molecular Weight Parameter

 

-0.7148

Const

*

Equation Constant

 

3.1992

RESULT

Biowin3 (Survey Model - Ultimate Biodeg)

2.1165

 

TYPE

NUM

Biowin4 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aromatic alcohol [-OH]

0.0397

0.0397

Frag

2

Carbon with 4 single bonds & no hydrogens

-0.1534

-0.3069

MolWt

*

Molecular Weight Parameter

 

-0.4666

Const

*

Equation Constant

 

3.8477

RESULT

Biowin4 (Survey Model - Primary Biodeg)

3.1139

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

1

Aromatic alcohol [-OH]

0.0642

0.0642

Frag

2

Carbon with 4 single bonds & no hydrogens

0.0676

0.1352

Frag

7

Aromatic-H

0.0082

0.0575

Frag

5

Methyl [-CH3]

0.0004

0.0021

Frag

1

-CH2- [linear]

0.0494

0.0494

MolWt

*

Molecular Weight Parameter

 

-0.9622

Const

*

Equation Constant

 

0.7121

RESULT

Biowin5 (MITI Linear Biodeg Probability)

0.0584

 

TYPE

NUM

Biowin6 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aromatic alcohol [-OH]

0.4884

0.4884

Frag

2

Carbon with 4 single bonds & no hydrogens

0.3990

0.7980

Frag

7

Aromatic-H

0.1201

0.8410

Frag

5

Methyl [-CH3]

0.0194

0.0971

Frag

1

-CH2- [linear]

0.4295

0.4295

MolWt

*

Molecular Weight Parameter

 

-9.3374

RESULT

Biowin6 (MITI Non-Linear Biodeg Probability)

0.0154

  

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:
not readily biodegradable
Conclusions:
Based on the results of BIOWIN v4.10 prediction the test substance is not readily biodegradable.
Executive summary:

QPRF: BIOWIN v4.10 

1.

Substance

See “Test material identity”

2.

General information

 

2.1

Date of QPRF

See “Data Source (Reference)”

2.2

QPRF author and contact details

See “Data Source (Reference)”

3.

Prediction

3.1

Endpoint
(OECD Principle 1)

Endpoint

Biodegradability

Dependent variable

Biodegradability

3.2

Algorithm
(OECD Principle 2)

Model or submodel name

BIOWIN

Model version

v. 4.10

Reference to QMRF

QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction

Predicted value (model result)

See “Results and discussion”

Input for prediction

- Chemical structure via CAS number or SMILES

Descriptor values

- Structure fragments

- Molecular weight

3.3

Applicability domain
(OECD principle 3)

Domains (Appendix D, On-Line BIOWIN User’s Guide):

1) Molecular weight

See below (Assessment of estimation domain)

2) Fragments:

See below (Assessment of estimation domain)

3.4

The uncertainty of the prediction
(OECD principle 4)

Parameter

BIOWIN model

1

2

3

4

5

6

Total correct

264 / 295

275 / 295

167 / 200

165 / 200

485 / 589

488 / 589

% correct, total

89.5

93.2

83.5

82.5

82.3

82.9

% correct, fast

97.3 (181 / 186)

97.3 (181 / 186)

93.5 (101 / 108)

84.9 (101 / 119)

79.1 (201 / 254)

80.3 (204 / 254)

3.5

The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)

The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.

References

- US EPA (2012). On-Line BIOWIN User’s Guide.

Assessment of estimation domain (molecular weight, fragments):

Model:

BIOWIN v4.10 

Substance:

2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol

CAS-#:

3147-75-9

SMILES:

c32c(cccc3)nn(c1c(O)ccc(C(C)(C)CC(C)(C)C)c1)n2

Molecular weight (g/mol):

323.44

 

AppendixD - Fragment Coefficients for Biodegradation Models 

BIOWIN1 and BIOWIN2: Linear / Non-Linear Biodegradability

Fragment description

Coefficient

 

Training set fragment count

 

 

No. of instances
of each bond
found for the
current substance

 

Linear

Non-linear

Min

Max

No. of compounds in training set containing the fragment

Aromatic alcohol [-OH]

0.11581

0.9086

-

3

46

1

Carbon with 4 single bonds & no hydrogens

-0.18393

-1.7232

-

2

9

2

Molecular Weight

---

---

31.06

697.7

 

in range

  

BIOWIN3 and BIOWIN4: Ultimate / Primary biodegradability

Fragment description

Coefficient

 

Training set fragment count

 

 

No. of instances
of each bond
found for the
current substance

 

Ultimate

Primary

Min

Max

No. of compounds in training set containing the fragment

Aromatic alcohol [-OH]

0.05638

0.03969

-

3

21

1

Carbon with 4 single bonds & no hydrogens

-0.21212

-0.15344

-

3

32

2

Molecular Weight

---

---

53.06

697.65

-

in range

 

BIOWIN5 and BIOWIN6: MITI Biodegradability Coefficients (Linear / Non-Linear)

Fragment description

Coefficient

 

Training set fragment count

 

 

No. of instances
of each bond
found for the
current substance

 

Linear

Non-Linear

Min

Max

No. of compounds in training set containing the fragment

 

Aromatic alcohol [-OH]

0.064226

0.48842336

 -

2

65

1

Carbon with 4 single bonds & no hydrogens

0.067617

0.39898879

 -

9

53

2

Aromatic-H

0.008218

0.12014128

 -

15

302

7

Methyl [-CH3]

0.000411

0.01942827

 -

9

295

5

-CH2- [linear]

0.049416

0.42949426

 -

51

214

1

Molecular Weight

 ---

---

30.02

959.2

-

in range

 

BIOWIN 7: Anaerobic Biodegradation Coefficients

Fragment description

Coefficient

 

Min

Max

No. of compounds in training set containing the fragment

No. of instances
of each bond
found for the
current substance

Aromatic alcohol [-OH]

0.080722447

---

-

3

45

1

Carbon with 4 single bonds & no hydrogens

-0.334230083

---

 -

3

5

2

Aromatic-H

-0.095430138

---

 -

13

94

7

Methyl [-CH3]

-0.079572183

---

 -

4

86

5*

-CH2- [cyclic]

-0.120013553

---

 -

4

2

1

Molecular Weight

---

---

46.07

885.46

 

in range

  *Fragment exceeded the maximum number of instances as listed in Appendix D

Description of key information

The parent compound and relevant metabolites are not readily biodegradable (OECD criteria).

Key value for chemical safety assessment

Additional information

The ready biodegradability of the test item was assessed over a 28 day period by the modified Sturm test (OECD 301B). The nominal test concentrations were 10.2 and 21.5 mg a.s./L. The test material attained up to 0 and 1 % biodegradation after 28 days whereas the positive control substance (Aniline) was 80 % degraded 28 days. These results indicate that the test item cannot be classified readily biodegradable under conditions of the test.

Furthermore, the degradability of the substance was assessed with different QSAR estimation tools to (1) elucidate its ready biodegradability and (2) identify possible degradation products. The ready biodegradability was assessed with the following QSAR estimation tools:

-      US EPA’s EPISuite estimation program v4.11, Biowin v4.10

-      Ready biodegradability model IRFMN v1.0.9 integrated in the Vega in silico platform v1.1.3.

-      Catalogic v5.11.19, Catalogic 301 C v09.13

Catalogic was further used to identify possible degradation products.

According to the US EPA’s EPISuite v4.11, Biowin v4.10 estimation program the substance is not readily biodegradable. The experimentally derived logKow of 6.8 and the water solubility of 0.002 mg/L have been used as input parameter for the modelling. The molecular weight of the substance is within the applicability domain of the model. However, the substance exceeded the maximum number of instances of each bond in the Biowin 7submodel by 1 instance (methyl [-CH3]: 5 instances instead of 4). This exceedance is not regarded as relevant for the general outcome of the model (not readily biodegradable) especially as only the Biowin 7 submodel is affected which predict the anaerobic degradation. Thus, the reliability of the prediction is regarded as high.

The Vega IRFMN v1.0.9 model predicted the substance as “possible readily biodegradable”. However, the reliability was low. Only moderately similar compound with known experimental value in the training set have been found, the accuracy of the prediction for similar molecules found in the training set is not optimal, a prominent number of atom centered fragments of the compound have not been found in the compound of the training set or are rare fragments. Due to these limitations and the fact that the experimental study (OECD 301 B) revealed that the compound is not readily biodegradable the prediction of the model was discarded and not used as supporting information.

Catalogic v5.11.19, Catalogic 301 C v09.13 predicted a BOD of 1%. The model’s applicability domain is divided into three subdomains. (1) the parameter domain, (2) the structural fragment domain and (3) the metabolic domain. The substance is within the logKow, molecular weight and water solubility ranges of the parameter domain. However, only 64.29% of the fragments of the compound were found in correctly predicted training set chemicals. The remaining 35.71% of the fragments were unknown and not present in the training set chemicals. Thus, the compound is outside of the structural fragments domain. The third subdomain – the metabolic domain – investigates if the compound can be successfully mineralized. The substance is within the metabolic domain. In summary, the substance is not within the total domain of the model, however, the prediction is regarded as reliable. Especially as available experimental data on the degradability – OECD TG 301 B, 0 to 1% degradation – confirm the predicted result of 1%.

In conclusion, the compound is clearly regarded as not readily biodegradable (by OECD criteria).

In addition to the prediction of the ready biodegradability the identification of degradation products was performed with the Catalogic 301 C model especially in regards to the PBT assessment. As mentioned above, the prediction of the model is regarded as suitable. Furthermore, the predicted metabolic pathways are regarded as reliable as the underlying metabolic transformations can be applied to the present substance/its atom-centered fragments and especially because the substance was within the metabolic domain of the model. The model predicted 7 metabolites at a relevant quantity0.1% after 28d (Table 1). In addition to the identification of the metabolites Catalogic 301 C also predicted the BOD. Additionally, for metabolites0.1% the OECD QSAR Toolbox v3.4 was used to identify available experimental data to conclude on the degradability of the metabolites beyond their predicted degradation value. The information is also listed in Table 1.

Table 1: Metabolites at a quantity0.1% after 28d and further information about the distribution (logKow) and the degradability (data from the OECD QSAR Toolbox).

Quantity [%]

LogKow

Smiles

BOD predicted [%]*

Remarks

Data from OECD QSAR Toolbox**

80.09

5.7498

CC(C)(C)CC(C)(C)c1ccc(O)c(N2Nc3ccccc3N2)c1

1

parent

not readily biodegradable

2.331

5.2696

CC(C)(C)CC(C)(C)c1cc(O)c(O)c(N2Nc3ccccc3N2)c1

2

metabolite

no data available

0.1625

4.7718

CC(C)(C)CC(C)(C)c1ccc(O)c(N(N)Nc2ccccc2O)c1

1

metabolite

no data available

12.51

4.513

CC(C)(CC(C)(C)c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O

0

metabolite

no data available

2.9

4.1468

CC(C)(C)CC(C)(c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O

1

metabolite

no data available

0.3858

3.8048

CC(C)(CC(C)(C)CO)c1cc(O)c(O)c(N2Nc3ccccc3N2)c1

3

metabolite

no data available

0.4705

3.0482

CC(C)(CC(C)(CO)C(O)=O)c1ccc(O)c(N2Nc3ccccc3N2)c1

0

metabolite

no data available

0.9238

2.3235

CC(C)(CC(C)(c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O)C(O)=O

0

metabolite

no data available

*Catalogic v5.11.19, Catalogic 301 C v09.13

**Information on the degradability were derived from the OECD QSAR Toolbox v3.4 including the following databases: (1) Biodegradation in soil OASIS, (2) Biodegradation NITE, (3) ECHA CHEM, and (4) ECOTOX.

 

For the seven metabolites there were no data in the OECD QSAR Toolbox available (excluding the parent compound). Therefore only the predicted BOD values are available. According to these values from Catalogic none of the metabolites can be regarded as readily biodegradable showing BOD values of <10%.

In an overall conclusion, the parent compound cannot be regarded as readily biodegradable. This is supported by two QSAR models which also classified the compound as not biodegradable. The experimental study according to OECD TG 301 B revealed a degradation rate of 0 to 1% and Catalogic 301 C v09.13 revealed a BOD of 1%. According to these results the parent compound is rather recalcitrant and (if at all) only a very low degree of primary degradation is expected. This assumption is supported by the amount of metabolites as only 7 metabolites in relevant quantities0.1% (relevant for the PBT assessment) could be derived by Catalogic. For none of these metabolites experimental data in the OECD QSAR Toolbox could be found and only the predicted values from Catalogic 301 C v09.13 are available. The metabolites showed BOD values less than 10%. A concluding assessment about the persistency cannot be made. Therefore, these metabolites are regarded as persistent in the environment.

 

The QSAR predictions have been conducted in compliance with Regulation (EC) No 1907/2006:

 

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. Furthermore, according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.

 

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 CAS 3147-75-9 (Q)SAR results were used for aerobic biodegradability in water.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, further experimental studies on aerobic biodegradability in water are not provided.