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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Ecotoxicological information

Toxicity to soil microorganisms

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Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
HC Block Type Carbon Number Concentration (%w/w)
Mono-Aromatic (MoAr) 7 2.49
8 4.24
9 66.33
10 5.12
Naphthenic Mono-Aromatic (NMAr) 9 19.58
Total 97.76

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
2 491 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
477 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 2491 and 477 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 2491 and 477 mg/kg soil dw, respectively.The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions

Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:

HC Block Type Carbon Number Concentration (%w/w)
Mono-Aromatic (MoAr) 6 0.44
7 2.99
8 5.10
9 83.11
10 0.95
Naphthenic Mono-Aromatic (NMAr) 9 2.40
Di-Aromatic (DiAr) 10 1.13
n-Olefin 10 0.54
n-Paraffin (n-P) 10 0.14
11 0.33
Total 97.12

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
2 486 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
476 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 2486 and 476 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 2486 and 476 mg/kg soil dw, respectively.The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:

HC Block Type Carbon Number Concentration (%w/w)
Mono-Aromatic (MoAr) 7 1.55
8 31.91
9 17.86
10 2.89
12 2.29
13 0.67
Di-Aromatic (DiAr) 10 1.03
13 0.28
14 0.24
15 0.28
n-Olefin 5 0.27
10 21.06
11 0.41
i-Olefin 9 0.30
Total 81.03

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
2 846 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
545 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 2846 and 545 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 2846 and 545 mg/kg soil dw for short-term (EL50) and long-term effects (EL10), respectively.The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions

Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
HC Block Type Carbon Number Concentration (%w/w)
Mono-Aromatic (MoAr) 6 0.57
7 0.19
9 0.50
12 0.98
13 0.31
Di-Aromatic (DiAr) 10 0.27
n-Olefin 5 0.63
10 62.38
11 23.68
Total 89.52

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
8 052 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
1 542 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 8052 and 1542 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 8052 and 1542 mg/kg soil dw for short-term (EL50) and long-term effects (EL10), respectively. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
HC Block Type Carbon Number Concentration (%w/w)
Mono-Aromatic (MoAr) 7 0.75
8 35.64
9 17.80
10 2.99
12 0.35
13 0.23
Di-Aromatic (DiAr) 10 0.22
n-Cyclohexane (n-CC6) 7 0.11
iso-Naphthenic (i-N) 8 0.10
n-Olefin 5 0.58
6 0.17
9 0.61
10 23.76
i-Olefin 6 0.21
n-Paraffin (n-P) 7 0.12
8 0.18
9 0.30
Total 84.13

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
2 864 µg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
549 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 2864 and 549 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 2864 and 549 mg/kg soil dw, respectively.The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions

Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:

HC Block Type Carbon Number Concentration (%w/w)
n-olefin 5 0.57
9 1.24
10 76.50
11 14.84
12 1.21
Total 94.37

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
7 903 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
1 514 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 7903 and 1514 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 7903 and 1514 mg/kg soil dw, respectively. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions

Endpoint:
toxicity to soil microorganisms
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
HC Block Type Carbon Number Concentration (%w/w)
Mono-Aromatic (MoAr) 8 1.51
9 42.57
10 7.04
Naphthenic Mono-Aromatic (NMAr) 9 0.98
10 0.36
Di-Aromatic (DiAr) 10 8.24
11 0.85
n-Olefin 5 0.22
9 0.13
10 26.65
11 4.67
Total 93.21

The constituents that could fit in more than one HC block, or that did not fit in any specific block, were placed in a relevant block that presented the highest toxicity.
Test organisms (inoculum):
other: Nitrobacter
Total exposure duration:
24 h
Duration:
24 h
Dose descriptor:
other: EL50
Effect conc.:
3 089 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
592 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR predicted value
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) for Nitrobacter bacteria were 3089 and 592 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitritre utilisation) and 24-h EL10 (nitrite utilisation) of the UVCB substance for Nitrobacter bacteria were 3089 and 592 mg/kg soil dw for short-term (EL50) and long-term effects (EL10), respectively.The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions

Description of key information

The terrestrial toxicity was predicted by a QSAR, the PETROTOX v4.0 computer model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. The substances of this category fit within the criteria of the model and there are no reservations about the validity of the model runs. The predicted EL50 values for Nitrobacter ranged from 2486 to 8052 mg/kg soil dw. The predicted EL10 values for Nitrobacter ranged from 476 to 2486 mg/kg soil dw.

Key value for chemical safety assessment

Additional information

The PETROTOX v4.0 model for sediment terrestrial organism calculates the constituent concentration in sediment or soil using the product composition (% mass) along with the total sediment/soil (s/s) loading rate (concentration of the full substance as added to the soil/sediment). The model then uses the equilibrium-partitioning calculations to convert aqueous-based effect concentrations (EC50, mmol/L) to soil or sediment based values (mmol/kg oc) for each constituent using the CTLBB for the soil or sediment organism. Then, it combines the s/s based concentration (mg/kg dw) and the effect concentrations in soil or sediment based values (mmol/kg oc) to compute toxic units for each constituent, which are then summed to determine the overall effect concentration (LC50ss) of the substance.
 
The predicted values were:
Species Substance CAS No. LL50 / EL50 (mg/L) EL10 (mg/L)
Nitrobacter 68516-20-1 2864 549
Nitrobacter 101316-62-5 2491 477
Nitrobacter 68526-56-7 7903 1514
Nitrobacter 68477-54-3 2846 545
Nitrobacter 94733-07-0 3089 592
Nitrobacter 68478-10-4 8052 1542
Nitrobacter 65996-79-4 2486 476