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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:
PETROTOX is a well documented and peer reviewed model that is widely used across the petrochemicals 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. 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)
MoAr 6 0.960
n-CC5 5 14.35
n-P 4 2.9
n-P 5 33.49
n-P 6 0.96
i-P 5 33.49
i-P 6 12.9
i-Olefin 5 1.0
Total 100.00

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.:
1 903 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
364.6 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance were 1903 and 364.6 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50  (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance for Nitrobacter bacteria were1903 and 364.6 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:
PETROTOX is a well documented and peer reviewed model that is widely used across the petrochemicals 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. 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)
MoAr 6 0.669
n-CC5 5 3.29
n-CC5 6 17.2
n-CC5 7 1.94
n-CC6 6 3.63
n-CC6 7 0.154
n-Olefin 6 0.138
i-Olefin 6 0.361
i-Olefin 7 0.188
n-P 4 0.527
n-P 5 1.40
n-P 6 25.2
n-P 7 0.505
i-P 5 0.437
i-P 6 20.3
i-P 7 23.5
Total 99.5

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.:
2 398 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
459.4 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance were 2398 and 459.4 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance for Nitrobacter bacteria were 2398 and 459.4 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:
PETROTOX is a well documented and peer reviewed model that is widely used across the petrochemicals 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. 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)
MoAr 6 3.89
n-CC5 6 43.5
n-CC5 7 8.55
n-CC6 6 12.8
n-CC6 7 0.370
n-P 6 17.00
n-P 7 1.87
i-P 6 0.74
i-P 7 10.8
Total 99.5

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.:
2 291 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
438.9 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance were 2291 and 438.9 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance for Nitrobacter bacteria were 2291 and 438.9 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:
PETROTOX is a well documented and peer reviewed model that is widely used across the petrochemicals 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. 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)
MoAr 6 0.960
n-CC5 5 56.8
n-CC5 6 0.5
n-P 5 4.10
n-P 6 4.08
i-P 5 3.86
i-P 6 29.7
Total 99.97

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.:
1 910 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
366 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance were 1910 and 366 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50  (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance for Nitrobacter bacteria were 1910 and 366 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:
PETROTOX is a well documented and peer reviewed model that is widely used across the petrochemicals 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. 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)
MoAr 6 3.13
n-CC5 5 31.6
n-CC5 6 6.96
n-CC5 7 1.80
n-CC6 6 31.4
n-CC6 7 1.00
n-P 4 5.14
n-P 5 5.14
n-P 6 3.38
n-P 7 1.90
i-P 4 0.180
i-P 5 2.19
i-P 6 4.74
i-P 7 1.22
Total 99.7

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.:
1 960 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Duration:
24 h
Dose descriptor:
other: EL10
Effect conc.:
375.4 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: Nitrite utilization
Remarks on result:
other: QSAR predicted value
Conclusions:
The QSAR predicted 24-h EL50 (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance were 1960 and 375.4 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 24-h EL50  (nitrite utilization) and 24-h EL10 (nitrite utilization) for the UVCB substance for Nitrobacter bacteria were 1960 and 375.4 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

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 24-h EL50 (nitrite utilization) values for Nitrobacter ranged from 1903 to 2398 mg/kg soil dw. The predicted 24-h EL10 (nitrite utilization) values for Nitrobacter ranged from 364.6 to 459.4 mg/kg soil dw.

Key value for chemical safety assessment

Additional information

The PETROTOX v4.0 computer model for sediment terrestrial organism predicts 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 CAS No. EC No. EL50 (mg/kg dw) EL10 (mg/kg dw)
Nitrobacter 92128-65-9 295-762-6 1960 375.4
Nitrobacter 64742-49-0 265-151-9 2291 438.9
Nitrobacter 64741-84-0 265-086-6 2398 459.4
Nitrobacter 68476-55-1 270-695-5 1910 366.0
Nitrobacter 102110-14-5 310-012-0 1903 364.6