2-benzyl-4,4,6-trimethyl-1,3-dioxane

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

EC10/NOEC

Type of information:

(Q)SAR

Adequacy of study:

key study

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 chronic algae toxicity for the neutral organic substance Reseda body (2-Benzyl-4,4,6-trimethyl-1,3-dioxane) is predicted to be 2.18 mg/L based on the ECOSAR SAR for neutral organics using a partition coefficient (Log Kow) of 3.6, a molecular weight (MW) of 220.31 and the equation: Log 96h-ChV (mmol/L) = -0.6029 Log Kow + 0.1648
Reseda body is in the applicability domain of the ECOSAR prediction because: a) Reseda body is an acetal presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its predicted Log Kow is 3.6 (measured 3.9) (=<8.0); c) its MW is 220.31 (< 1000); and d) the toxicity predicted is below its water solubility of 396.6 mg/L.
The predicted and measured differ < 0.5 (log Kow are 3.6 and 3.9, respectively), the fit in the applicability domain and the availability of an analogue in the training set all result in limited uncertainty of the Reseda body 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.

Qualifier:

according to guideline

Guideline:

other: REACH guidance R.6

Test organisms (species):

other: green algae

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

EC10

Effect conc.:

2.18 mg/L

Nominal / measured:

not specified

Conc. based on:

test mat.

Basis for effect:

growth rate

Validity criteria fulfilled:

yes

Remarks:

The substance is in the applicability domain of the model.

Conclusions:

The EC10/NOEC is 2.18 mg/L

Executive summary:

The chronic algae toxicity for the neutral organic substance Reseda body (2-Benzyl-4,4,6-trimethyl-1,3-dioxane) is predicted to be 2.18 mg/L based on the ECOSAR SAR for neutral organics using a partition coefficient (Log Kow) of 3.6, a molecular weight (MW) of 220.31 and the equation:Log 96h-ChV (mmol/L) = -0.6029LogKow + 0.1648

Reseda body is in the applicability domain of the ECOSAR prediction because: a) Reseda body is an acetalpresenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its predicted Log Kow is 3.6 (measured 3.9) (=<8.0); c) its MW is 220.31 (< 1000); and d) the toxicity predicted is below its water solubility of 396.6 mg/L.

The predicted and measured differ < 0.5 (log Kow are 3.6 and 3.9, respectively), the fit in the applicability domain and the availability of an analogue in the training set all result in limited uncertainty of the Reseda body 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.

Reference 2

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

ErC50 at 96h

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

Acute algae ErC50 for the neutral organic substance Reseda body (2-Benzyl-4,4,6-trimethyl-1,3-dioxane) is predicted to be 6.0 mg/L based on the ECOSAR SAR for neutral organics using a partition coefficient (log Kow) of 3.6, a molecular weight (MW) of 220.31 and the equation: Log 96h-ErC50 (mmol/L) = -0.6922 log Kow + 0.9253. Reseda body is in the applicability domain of the ECOSAR prediction because: a) Reseda body is an acetal presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its predicted log Kow is 3.6 (measured 3.9) (=< 6.4); c) its MW is 220.31 (<1000); and d) the toxicity predicted is below its water solubility of 396.6 mg/L.
The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Reseda body prediction. The predicted log Kow used for the prediction is similar to the measured log Kow 3.6 and 3.9, respectively: < 0.5 further diminishing the uncertainty. 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, further supports this prediction.

Guideline:

other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008.

GLP compliance:

no

Test organisms (species):

other: green algae

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

6 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: ECOSAR class: Neutral organics

Validity criteria fulfilled:

yes

Remarks:

The substance is in the applicability domain of the model.

Conclusions:

The 96h-ErC50 is 6.0 mg/L.

Executive summary:

Acute algae ErC50 for the neutral organic substance Reseda body (2-Benzyl-4,4,6-trimethyl-1,3-dioxane) is predicted to be 6.0 mg/L based on the ECOSAR SAR for neutral organics using a partition coefficient (log Kow) of 3.6, a molecular weight (MW) of 220.31 and the equation: Log 96h-ErC50 (mmol/L) = -0.6922 log Kow + 0.9253. Reseda body is in the applicability domain of the ECOSAR prediction because:  a) Reseda body is an acetal presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its predicted log Kow is 3.6 (measured 3.9) (=< 6.4); c) its MW is 220.31 (<1000); and d) the toxicity predicted is below its water solubility of 396.6 mg/L.

The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Reseda body prediction. The predicted log Kow used for the prediction is similar to the measured log Kow 3.6 and 3.9, respectively: < 0.5 further diminishing the uncertainty. 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, further supports this prediction.

Description of key information

Acute algae ErC50 for the neutral organic substanceReseda body(2-Benzyl-4,4,6-trimethyl-1,3-dioxane) is predicted to be 6.0 mg/L based on the ECOSAR SAR for neutral organics using a partition coefficient (log Kow) of 3.6, a molecular weight (MW) of 220.31 and the equation:Log 96h-ErC50 (mmol/L) = -0.6922logKow + 0.9253.Reseda bodyis in the applicability domain of the ECOSAR prediction because: a)Reseda bodyis anacetalpresenting the toxicity solely by its bioavailability (i.e. without fragments that activate thisneutral organic); b) its predicted log Kow is 3.6 (measured 3.9) (=< 6.4); c) its MW is 220.31 (<1000); and d) the toxicity predicted is below its water solubility of 396.6 mg/L.

The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of theReseda bodyprediction. The predicted log Kow used for the prediction is similar to the measured log Kow 3.6 and 3.9, respectively: < 0.5 further diminishing the uncertainty. 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, further supports this prediction.

The chronic algae toxicity for the neutral organic substance Reseda body (2-Benzyl-4,4,6-trimethyl-1,3-dioxane) is predicted to be 2.18 mg/L based on the ECOSAR SAR for neutral organics using a partition coefficient (Log Kow) of 3.6, a molecular weight (MW) of 220.31 and the equation:Log 96h-ChV (mmol/L) = -0.6029LogKow + 0.1648

Reseda body is in the applicability domain of the ECOSAR prediction because: a) Reseda body is an acetalpresenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its predicted Log Kow is 3.6 (measured 3.9) (=<8.0); c) its MW is 220.31 (< 1000); and d) the toxicity predicted is below its water solubility of 396.6 mg/L.

The predicted and measured differ < 0.5 (log Kow are 3.6 and 3.9, respectively), the fit in the applicability domain and the availability of an analogue in the training set all result in limited uncertainty of the Reseda body 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:

6 mg/L

EC10 or NOEC for freshwater algae:

2.18 mg/L