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Diss Factsheets

Ecotoxicological information

Sediment toxicity

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Endpoint:
sediment toxicity: long-term
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'
GLP compliance:
not specified
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
124 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
23.8 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass / reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28 d LL50 (mortality) and 28 d EL10 (biomass / reproduction) for L. variegatus were 124 and 23.8 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass / reproduction) for the UVCB substance for Lumbriculus variegatus were 124 and 23.8 mg/kg sediment 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:
sediment toxicity: long-term
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'
GLP compliance:
not specified
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
157 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
30 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass / reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28 d LL50 (mortality) and 28 d EL10 (biomass / reproduction) for L. variegatus were 157 and 30.0 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass / reproduction) for the UVCB substance for Lumbriculus variegatus were 157 and 30.0 mg/kg sediment 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:
sediment toxicity: long-term
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'
GLP compliance:
not specified
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
150 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
28.7 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass / reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28 d LL50 (mortality) and 28 d EL10 (biomass / reproduction) for L. variegatus were 150 and 28.7 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass / reproduction) for the UVCB substance forLumbriculus variegatus were 150 and 28.7 mg/kg sediment 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:
sediment toxicity: long-term
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'
GLP compliance:
not specified
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
125 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
23.9 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass / reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28 d LL50 (mortality) and 28 d EL10 (biomass / reproduction) for L. variegatus were 125 and 23.9 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass / reproduction) for the UVCB substance for Lumbriculus variegatus were 125 and 23.9 mg/kg sediment 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:
sediment toxicity: long-term
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'
GLP compliance:
not specified
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
128 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR predicted value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
24.5 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass / reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28 d LL50 (mortality) and 28 d EL10 (biomass / reproduction) for L. variegatus were 128.0 and 24.5 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass / reproduction) for the UVCB substance for Lumbriculus variegatus were 128.0 and 24.5 mg/kg sediment 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 sediment 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 28-d LL50 (mortality) values for Lumbriculus variegatus ranged from 124 to 157 mg/kg sediment dw. The predicted 28-d EL10 (biomass / reproduction) values for Lumbriculus variegatus ranged from 23.8 to 30 mg/kg sediment dw.

Key value for chemical safety assessment

Additional information

The PETROTOX v4.0 computer model for sediment and 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. LL50 / EL50 (mg/kg dw) EL10 (mg/kg dw)
Lumbriculus variegatus 92128-65-9 295-762-6 128 24.5
Lumbriculus variegatus 64742-49-0 265-151-9 150 28.7
Lumbriculus variegatus 64741-84-0 265-086-6 157 30.0
Lumbriculus variegatus 68476-55-1 270-695-5 125 23.9
Lumbriculus variegatus 102110-14-5 310-012-0 124 23.8