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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Endpoint:
toxicity to aquatic algae and cyanobacteria
Remarks:
ErC50
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
October 2017
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:
The executive summary of the QSAR prediction is presented in the endpoint summary. The QMRF and QPRF documentation files are included below in the Attached justification section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008.
Version / remarks:
In the QMR attached the model specifications are presented. In this QMR is referenced to the Methodology document for the ecological Structure-Activity Relationship model (ECOSAR) Class Programm MS Windows v1.11'. United States Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington DC (2012).
GLP compliance:
no
Remarks:
not required
Test organisms (species):
other: green algae
Water media type:
freshwater
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
3.5 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: Log Kow used 3.8; ECOSAR class: Neutral organic
Validity criteria fulfilled:
yes
Remarks:
The substance is in the applicability domain of the model and the scientific validity of the model is met as presented in the QMR.
Conclusions:
The ErC50 is 3.0 mg/L.
Executive summary:

The acute algae ErC50 for the neutral organic substance Dimeth Cyclormol is predicted to be 3.5 mg/l based on the ECOSAR SAR for neutral organics using an experimental log Kow of 3.8,molecular weight of 178.28 and the equation:Log ErC50 (mmol/L) = -0.6922 log Kow + 0.9253

Dimeth Cyclormolis in the applicability domain of the ECOSAR prediction because: a) Dimeth Cyclormol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutralorganic b) its log Kow is 3.8 (≤6.4); c) its MW is 178.28 (< 1000); and; d) the toxicity predicted is below its water solubility of 467.3 mg/l. 

For the prediction the measured log Kow of 3.8 is used because the predicted log Kow (2.8) is more than 0.5 unit different (lower) compared to the measured one (IFF criterion).

ECOSAR log Kow analogues available are Trans-Anethole (CAS 4180-23-8 with a Log Kow of 3.4 (EPI) and molecular weight of 148) and 1,2,4 Trichlorobenzene (CAS 120-82-1 with a Log Kow of 3.9 (EPI) and molecular weight of 182). For Trans-Anethole the experimental and predicted values were 4.24 and 5.63 mg/l, respectively. For 1,2,4-Trichlorobenzene the experimental and predicted values were 1.4 and 2.93 mg/l, respectively. These experimental and predicted values being less than factor of 3 different, further confirm the limited uncertainty of the prediction of ECOSAR for Dimeth Cyclormol.

The fit in the applicability domain and the availability of analogues in the training set results in limited uncertainty of the Dimeth Cyclormol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute algae toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented below, further supports this prediction.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Remarks:
ErC10
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
October 2017
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:
The executive summary of the QSAR prediction is presented in the endpoint summary. The QMRF and QPRF documentation files are included below in the Attached justification section.
Qualifier:
according to guideline
Guideline:
other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008
Version / remarks:
In the QMR attached the model specifications are presented. In this QMR is referenced to the Methodology document for the ecological Structure-Activity Relationship model (ECOSAR) Class Programm MS Windows v1.11'. United States Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington DC (2012).
GLP compliance:
no
Remarks:
not required
Test organisms (species):
other: green algae
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC10
Effect conc.:
1.3 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other:
Remarks:
Log Kow 3.8; ECOSAR class: Neutral organic
Validity criteria fulfilled:
yes
Remarks:
The substance is in the applicability domain of the model and the scientific validity of the model is met as presented in the QMR.
Conclusions:
The ErC10 is 1.3 mg/l.
Executive summary:

The chronic algae ErC10 for the neutral organic Dimeth Cyclormol is predicted to be 1.3 mg/l based on the ECOSAR SAR for neutral organics using an experimental log Kow of 3.8,molecular weight of 178.28 and the equation: Log ErC10 (mmol/L) = -0.6029 log Kow + 0.1648

Dimeth Cyclormol is in the applicability domain of the ECOSAR prediction because: a) Dimeth Cyclormol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its log Kow is 3.8 (≤ 8.0); c) its MW is 178.28(< 1000); and; d) the toxicity predicted is below its water solubility of 467.3 mg/l.

For the prediction the measured log Kow of 3.8 is used because the predicted log Kow (2.8) is more than 0.5 unit different (lower) compared to the measured one (IFF criterion).

The ECOSAR analogues with a similar log Kow are Trans Anethole (CAS 4180-23-8 with a Log Kow of 3.4 (EPI) and molecular weight of 148) and 1,2,4-Trichlorobenzene (CAS 120-82-1 with a Log Kow of 3.9 (EPI) and molecular weight of 182). For Trans-Anethole the experimental and the predicted values are 3.09 and 1.96 mg/l, respectively. For 1,2,4-Trichlorobenzene the experimental and predicted values are 0.37 and 1.14 mg/l, respectively. These experimental and predicted values being less than factor of 3 difference further confirm the limited uncertainty of the prediction of ECOSAR for Dimeth Cylclormol. The fit in the applicability domain and the availability of analogues in the training set results in limited uncertainty of the Dimeth Cyclormol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for chronic algae toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented below, further supports this prediction.

Description of key information

Acute algae

The acute algae ErC50 for the neutral organic substance Dimeth Cyclormol is predicted to be 3.5 mg/l based on the ECOSAR SAR for neutral organics using an experimental log Kow of 3.8,molecular weight of 178.28 and the equation:Log ErC50 (mmol/L) = -0.6922 log Kow + 0.9253

Dimeth Cyclormolis in the applicability domain of the ECOSAR prediction because: a) Dimeth Cyclormol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutralorganic b) its log Kow is 3.8 (≤6.4); c) its MW is 178.28 (< 1000); and; d) the toxicity predicted is below its water solubility of 467.3 mg/l. 

For the prediction the measured log Kow of 3.8 is used because the predicted log Kow (2.8) is more than 0.5 unit different (lower) compared to the measured one (IFF criterion).

ECOSAR log Kow analogues available are Trans-Anethole (CAS 4180-23-8 with a Log Kow of 3.4 (EPI) and molecular weight of 148) and 1,2,4 Trichlorobenzene (CAS 120-82-1 with a Log Kow of 3.9 (EPI) and molecular weight of 182). For Trans-Anethole the experimental and predicted values were 4.24 and 5.63 mg/l, respectively. For 1,2,4-Trichlorobenzene the experimental and predicted values were 1.4 and 2.93 mg/l, respectively. These experimental and predicted values being less than factor of 3 different, further confirm the limited uncertainty of the prediction of ECOSAR for Dimeth Cyclormol.

The fit in the applicability domain and the availability of analogues in the training set results in limited uncertainty of the Dimeth Cyclormol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute algae toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented below, further supports this prediction.

Chronic algae

The chronic algae ErC10 for the neutral organic Dimeth Cyclormol is predicted to be 1.3 mg/l based on the ECOSAR SAR for neutral organics using an experimental log Kow of 3.8,molecular weight of 178.28 and the equation: Log ErC10 (mmol/L) = -0.6029 log Kow + 0.1648

Dimeth Cyclormol is in the applicability domain of the ECOSAR prediction because: a) Dimeth Cyclormol is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its log Kow is 3.8 (≤ 8.0); c) its MW is 178.28(< 1000); and; d) the toxicity predicted is below its water solubility of 467.3 mg/l.

For the prediction the measured log Kow of 3.8 is used because the predicted log Kow (2.8) is more than 0.5 unit different (lower) compared to the measured one (IFF criterion).

The ECOSAR analogues with a similar log Kow are Trans Anethole (CAS 4180-23-8 with a Log Kow of 3.4 (EPI) and molecular weight of 148) and 1,2,4-Trichlorobenzene (CAS 120-82-1 with a Log Kow of 3.9 (EPI) and molecular weight of 182). For Trans-Anethole the experimental and the predicted values are 3.09 and 1.96 mg/l, respectively. For 1,2,4-Trichlorobenzene the experimental and predicted values are 0.37 and 1.14 mg/l, respectively. These experimental and predicted values being less than factor of 3 difference further confirm the limited uncertainty of the prediction of ECOSAR for Dimeth Cylclormol. The fit in the applicability domain and the availability of analogues in the training set results in limited uncertainty of the Dimeth Cyclormol prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for chronic algae toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented below, further supports this prediction.

Key value for chemical safety assessment

EC50 for freshwater algae:
3.5 mg/L
EC10 or NOEC for freshwater algae:
1.3 mg/L

Additional information