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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 terrestrial plants

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Endpoint:
toxicity to terrestrial plants: 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.
Species:
Avena sativa
Plant group:
Monocotyledonae (monocots)
Species:
Brassica rapa
Plant group:
Dicotyledonae (dicots)
Total exposure duration:
21 d
Species:
Avena sativa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
314 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Avena sativa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
60.1 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
203 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
38.8 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were314.0 and 60.1 mg/kg soil dw, respectively.
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 203 and 38.8 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were314.0 and 60.1 mg/kg soil dw, respectively. The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 203 and 38.8 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 terrestrial plants: 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.
Species:
Avena sativa
Plant group:
Monocotyledonae (monocots)
Species:
Brassica rapa
Plant group:
Dicotyledonae (dicots)
Total exposure duration:
21 d
Species:
Avena sativa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
395 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Avena sativa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
75.7 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
255 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
48.9 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 395 and 75.7 mg/kg soil dw, respectively.
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 255 and 48.9 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 395 and 75.7 mg/kg soil dw, respectively. The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 255 and 48.9 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 terrestrial plants: 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.
Species:
Avena sativa
Plant group:
Monocotyledonae (monocots)
Species:
Brassica alba
Plant group:
Dicotyledonae (dicots)
Total exposure duration:
21 d
Species:
Avena sativa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
378 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Avena sativa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
72.3 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
244 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
46.7 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 378.0 and 72.3 mg/kg soil dw, respectively.
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 244.0 and 46.7 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 378.0 and 72.3 mg/kg soil dw, respectively. The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 244.0 and 46.7 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 terrestrial plants: 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.
Species:
Avena sativa
Plant group:
Monocotyledonae (monocots)
Species:
Brassica rapa
Plant group:
Dicotyledonae (dicots)
Total exposure duration:
21 d
Species:
Avena sativa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
315 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Avena sativa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
60.3 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
203 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
38.9 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 315.0 and 60.3 mg/kg soil dw, respectively.
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 203 and 38.9 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 315.0 and 60.3 mg/kg soil dw, respectively. The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 203 and 38.9 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 terrestrial plants: 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.
Species:
Avena sativa
Plant group:
Monocotyledonae (monocots)
Species:
Brassica rapa
Plant group:
Dicotyledonae (dicots)
Total exposure duration:
21 d
Species:
Avena sativa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
323 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Avena sativa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
61.9 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
14 d
Dose descriptor:
other: EL50
Effect conc.:
209 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
seedling emergence
Remarks on result:
other: QSAR predicted value
Species:
Brassica rapa
Duration:
21 d
Dose descriptor:
other: EL10
Effect conc.:
39.9 mg/kg soil dw
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 323 and 61.9 mg/kg soil dw, respectively.
The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 209 and 39.9 mg/kg soil dw, respectively.
Executive summary:

The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Avena sativa were 323 and 61.9 mg/kg soil dw, respectively. The QSAR predicted 14-d EL50 (seedling emergence) and 21-d EL10 (growth) for the UVCB substance for Brassica rapa were 209 and 39.9 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.

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 14-d EL50 (seedling emergence) values for Avena sativa ranged from 314 to 395 mg/kg soil dw. The predicted 21-d EL10 (growth) values for Avena sativa ranged from 60.1 to 75.7 mg/kg soil dw.

The predicted 14-d EL50 (seedling emergence) values for Brassica rapa ranged from 203 to 255 mg/kg soil dw. The predicted 21-d EL10 (growth) values for Brassica rapa ranged from 38.8 to 48.9 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)
Avena sativa 92128-65-9 295-762-6 323 61.9
Avena sativa 64742-49-0 265-151-9 378 72.3
Avena sativa 64741-84-0 265-086-6 395 75.7
Avena sativa 68476-55-1 270-695-5 315 60.3
Avena sativa 102110-14-5 310-012-0 314 60.1

 

Species CAS No. EC No. EL50 (mg/kg dw) EL10 (mg/kg dw)
Brassica rapa 92128-65-9 295-762-6 209 39.9
Brassica rapa 64742-49-0 265-151-9 244 46.7
Brassica rapa 64741-84-0 265-086-6 255 48.9
Brassica rapa 68476-55-1 270-695-5 203 38.9
Brassica rapa 102110-14-5 310-012-0 203 38.8