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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

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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
163 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
31.2 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass/ reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 163 and 31.2 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus  were 163 and 31.2 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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
162 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
31.1 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass/ reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 162 and 31.1 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus were 162 and 31.1 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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
186 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
35.6 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass/ reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 186 and 35.6 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus were 186 and 35.6 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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
526 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
101 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass/ reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 526 and 101 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus were 526 and 101 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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
187 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
35.8 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass
Remarks:
reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 187 and 35.8 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus were 187 and 35.8 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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
516 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
98.9 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass/ reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 516 and 98.9 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus were 516 and 98.9 mg/kg sediment dw for short-term (LL50) 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:
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:
See attached justification.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
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)
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 (species):
Lumbriculus variegatus
Duration:
28 d
Duration:
28 d
Dose descriptor:
other: LL50
Effect conc.:
202 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Duration:
28 d
Dose descriptor:
other: EL10
Effect conc.:
38.6 mg/kg sediment dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
other: biomass/ reproduction
Remarks on result:
other: QSAR prediction value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) for L. variegatus were 202 and 38.6 mg/kg sediment dw respectively.
Executive summary:

The QSAR predicted 28-d LL50 (mortality) and 28-d EL10 (biomass/ reproduction) of the UVCB substance for L. variegatus were 202 and 38.6 mg/kg sediment dw for short-term (LL50) 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 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 LL50 values for Lumbriculus variegatus ranged from 162 to 526 mg/kg sediment dw. The predicted EL10 values for Lumbriculus variegatus ranged from 31.1 to 98.9 mg/kg sediment dw.

Key value for chemical safety assessment

Additional information

The PETROTOX v4.0 model for sediment and 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/kg dw) EL10 (mg/kg dw)
Lumbriculus variegatus 68516-20-1 187 35.8
Lumbriculus variegatus 101316-62-5 163 31.2
Lumbriculus variegatus 68526-56-7 516 98.9
Lumbriculus variegatus 68477-54-3 186 35.6
Lumbriculus variegatus 94733-07-0 202 38.6
Lumbriculus variegatus 68478-10-4 526 101
Lumbriculus variegatus 65996-79-4 162 31.1