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Short-term toxicity to aquatic invertebrates

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Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
January 15, 2018
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 model is been assessed according to the OECD principles for the validation of QSAR, to generate a transparent, understandable, reproducible and verifiable result.
Qualifier:
equivalent or similar to guideline
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
Principles of method if other than guideline:
The models are made in two independent systems: Leadscope Predictive Data Miner (LS) and SciQSAR (SQ). Based on predictions from each of the applied systems, a battery prediction is made using a so-called battery algorithm. The battery approach can give more reliable predictions and can also expand the applicability domain, which was shown in a previous pilot project including 32 different models and the systems mentioned above (not published).

For the acute aquatic toxicity estimations, QSAR predictions are made in each of the independent QSAR model systems and combined into a battery prediction by using the criteria shown in the following table. The first column shows the total number of predictions (positive/negative) in domain. The next two columns show the number of positive and negative predictions, respectively. The final battery prediction based on the individual predictions is shown in the fourth column.

Total POS/NEG POS NEG Battery prediction (a)
in domain in domain in domain
2 2 0 POS_IN
2 1 1 INC_OUT
2 0 2 NEG_IN

(a) POS, positive; NEG, negative; INC, inconclusive; IN, inside applicability domain; OUT, outside applicability domain.

The QSARs for acute aquatic toxicity generally works well within an order of magnitude. QSAR performance: Fish > Daphnia > Algae but test data also vary pretty much.
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
other: in silico estimation
Water media type:
freshwater
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
5 487 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
Reported statistics and error estimates:
Endpoint N in training set Software Cross validation result (%)
------------------------------------------------------------------------------------------------------------------------------------------------------
Daphnia magna 48h EC50 (mg/L) 626 Leadscope R2=0.67, Q2=0.64
SciQSAR R2=0.65, Q2=0.63

Substance

DK

Exp

Battery

Leadscope

SciQSAR

Comp. #1

Diethyl citrate

Fathead minnow 96h LC50 (mg/L)

 

8081.662

13385.18

2778.142

Domain

 

IN

IN

IN

Daphnia magna 48h EC50 (mg/L)

 

5487.068

4936.674

6037.462

Domain

 

IN

IN

IN

Pseudokirchneriella s. 72h EC50 (mg/L)

 

358.3004

166.3582

550.2427

Domain

 

IN

IN

IN

Validity criteria fulfilled:
yes
Remarks:
Inside model domain
Conclusions:
The short-term toxicity EC 50 (48h) of 1,2-diethyl citrate on Daphnia magna was estimated to be 5487 mg/L.
Executive summary:

The short-term toxicity EC 50 (48h) of 1,2-diethyl citrate on Daphnia magna was estimated to be 5487 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
January 15, 2018
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 model is been assessed according to the OECD principles for the validation of QSAR, to generate a transparent, understandable, reproducible and verifiable result.
Qualifier:
equivalent or similar to guideline
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
Principles of method if other than guideline:
The models are made in two independent systems: Leadscope Predictive Data Miner (LS) and SciQSAR (SQ). Based on predictions from each of the applied systems, a battery prediction is made using a so-called battery algorithm. The battery approach can give more reliable predictions and can also expand the applicability domain, which was shown in a previous pilot project including 32 different models and the systems mentioned above (not published).

For the acute aquatic toxicity estimations, QSAR predictions are made in each of the independent QSAR model systems and combined into a battery prediction by using the criteria shown in the following table. The first column shows the total number of predictions (positive/negative) in domain. The next two columns show the number of positive and negative predictions, respectively. The final battery prediction based on the individual predictions is shown in the fourth column.

Total POS/NEG POS NEG Battery prediction (a)
in domain in domain in domain
2 2 0 POS_IN
2 1 1 INC_OUT
2 0 2 NEG_IN

(a) POS, positive; NEG, negative; INC, inconclusive; IN, inside applicability domain; OUT, outside applicability domain.

The QSARs for acute aquatic toxicity generally works well within an order of magnitude. QSAR performance: Fish > Daphnia > Algae but test data also vary pretty much.
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
other: in silico estimation
Water media type:
freshwater
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
9 108 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
Reported statistics and error estimates:
Endpoint N in training set Software Cross validation result (%)
------------------------------------------------------------------------------------------------------------------------------------------------------
Daphnia magna 48h EC50 (mg/L) 626 Leadscope R2=0.67, Q2=0.64
SciQSAR R2=0.65, Q2=0.63

Substance

DK

Exp

Battery

Leadscope

SciQSAR

Comp. #2

Monoethyl citrate

Fathead minnow 96h LC50 (mg/L)

 

31517.93

11533.95

Domain

 

OUT

OUT

OUT

Daphnia magna 48h EC50 (mg/L)

 

9107.66

10626.44

7588.879

Domain

 

IN

IN

IN

Pseudokirchneriella s. 72h EC50 (mg/L)

 

1648.316

292.7843

3003.848

Domain

 

IN

IN

IN

Validity criteria fulfilled:
yes
Remarks:
Inside model domain
Conclusions:
The short-term toxicity EC 50 (48h) of 1-ethyl citrate on Daphnia magna was estimated to be 9108 mg/L.
Executive summary:

The short-term toxicity EC 50 (48h) of 1-ethyl citrate on Daphnia magna was estimated to be 9108 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
January 15, 2018
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 model is been assessed according to the OECD principles for the validation of QSAR, to generate a transparent, understandable, reproducible and verifiable result.
Qualifier:
equivalent or similar to guideline
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
Principles of method if other than guideline:
The models are made in two independent systems: Leadscope Predictive Data Miner (LS) and SciQSAR (SQ). Based on predictions from each of the applied systems, a battery prediction is made using a so-called battery algorithm. The battery approach can give more reliable predictions and can also expand the applicability domain, which was shown in a previous pilot project including 32 different models and the systems mentioned above (not published).

For the acute aquatic toxicity estimations, QSAR predictions are made in each of the independent QSAR model systems and combined into a battery prediction by using the criteria shown in the following table. The first column shows the total number of predictions (positive/negative) in domain. The next two columns show the number of positive and negative predictions, respectively. The final battery prediction based on the individual predictions is shown in the fourth column.

Total POS/NEG POS NEG Battery prediction (a)
in domain in domain in domain
2 2 0 POS_IN
2 1 1 INC_OUT
2 0 2 NEG_IN

(a) POS, positive; NEG, negative; INC, inconclusive; IN, inside applicability domain; OUT, outside applicability domain.

The QSARs for acute aquatic toxicity generally works well within an order of magnitude. QSAR performance: Fish > Daphnia > Algae but test data also vary pretty much.
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
other: in silico estimation
Water media type:
freshwater
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
1 566 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
Reported statistics and error estimates:
Endpoint N in training set Software Cross validation result (%)
------------------------------------------------------------------------------------------------------------------------------------------------------
Daphnia magna 48h EC50 (mg/L) 626 Leadscope R2=0.67, Q2=0.64
SciQSAR R2=0.65, Q2=0.63

Substance

DK

Exp

Battery

Leadscope

SciQSAR

Comp. #3

Triethyl citrate

Fathead minnow 96h LC50 (mg/L)

 

470.7288

296.1523

645.3054

Domain

 

IN

IN

IN

Daphnia magna 48h EC50 (mg/L)

 

1566.108

2413.488

718.729

Domain

 

IN

IN

IN

Pseudokirchneriella s. 72h EC50 (mg/L)

 

87.12855

29.25803

144.9991

Domain

 

IN

IN

IN

Validity criteria fulfilled:
yes
Remarks:
Inside model domain
Conclusions:
The short-term toxicity EC 50 (48h) of triethyl citrate on Daphnia magna was estimated to be 1566 mg/L.
Executive summary:

The short-term toxicity EC 50 (48h) of triethyl citrate on Daphnia magna was estimated to be 1566 mg/L.

Description of key information

LC 50 (Daphnia magna, 48h, fw): 1566 ÷ 9108 mg/L

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
1 566 mg/L

Additional information

The short-term toxicity LC 50 (48h, fw) of diethyl citrate technical on Daphnia magna was estimated to be in range 1566 ÷ 9108  mg/L.

For the assessment was conservatively selected the lowest value.