N,N,N',N'-tetrakis(2,3-epoxypropyl)-m-xylene-α,α'-diamine

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Remarks:

ECOSAR v2.00 (Aliphatic amines)

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:

Estimation of short-term toxicity to aquatic invertebrates using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.

Principles of method if other than guideline:

ECOSAR™ v2.0 for acute toxicity to Daphnia for aliphatic amines with a log Kow up to 5.0.

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: c1(CN(CC2CO2)CC2CO2)cc(CN(CC2CO2)CC2CO2)ccc1
- log Kow: -0.3414 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 106730 mg/L (predicted)

Test organisms (species):

other: Daphnia

Water media type:

freshwater

Total exposure duration:

48 h

Key result

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

217 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: acute toxicity

Remarks on result:

other: ECOSAR chemical class: "Aliphatic amines"

Remarks:

Substance falls within the applicability domain of the model

Reference 2

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Remarks:

ECOSAR v2.00 (Epoxides, poly)

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:

Estimation of short-term toxicity to aquatic invertebrates using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.

Principles of method if other than guideline:

ECOSAR™ v2.0 for acute toxicity to Daphnia for epoxides, poly with a log Kow up to 5.0.

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: c1(CN(CC2CO2)CC2CO2)cc(CN(CC2CO2)CC2CO2)ccc1
- log Kow: -0.3414 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 106730 mg/L (predicted)

Test organisms (species):

other: Daphnia

Water media type:

freshwater

Total exposure duration:

48 h

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

444 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: acute toxicity

Remarks on result:

other: ECOSAR chemical class: "Epoxides, poly"

Remarks:

Substance falls within the applicability domain of the model

Reference 3

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Remarks:

ECOSAR v2.00 (Aliphatic amines)

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:

Estimation of short-term toxicity to aquatic invertebrates using ECOSAR v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.

Principles of method if other than guideline:

ECOSAR™ v2.0 for acute toxicity to Daphnia for aliphatic amines with a log Kow up to 5.0.

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: OCC(O)CN(Cc1cccc(c1)CN(CC(O)CO)CC(O)CO)CC(O)CO
- log Kow: -6.1774 (predicted) Only the log Kow-value is used for the prediction.
- Water solubility: 1E+06 mg/L (predicted)

Test organisms (species):

other: Daphnia

Water media type:

freshwater

Total exposure duration:

48 h

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

902 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: hydrolysed test substance

Basis for effect:

other: acute toxicity

Remarks on result:

other: ECOSAR chemical class: "Aliphatic amines"

Remarks:

Substance falls within the applicability domain of the model

Reference 4

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

calculation (if not (Q)SAR)

Remarks:

QSAR Toolbox v4.2: Trend analysis

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

but not falling into the log Kow domain of the data points

Justification for type of information:

Estimation of short-term toxicity to aquatic invertebrates using OECD QSAR Toolbox v4.2. Please find the QSAR Toolbox prediction report attached to this IUCLID record

Principles of method if other than guideline:

QSAR Toolbox v4.2 prediction for acute toxicity to aquatic invertebrates.

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: C1OC1CN(CC1CO1)Cc1cccc(CN(CC2CO2)CC2CO2)c1
- Log Kow (calculated): -0.34

Test organisms (species):

other: aquatic invertebrates

Water media type:

freshwater

Total exposure duration:

48 h

Duration:

48 h

Dose descriptor:

other: EC50, LC50

Effect conc.:

622 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Immobilization, Intoxication, Mortality

Remarks on result:

other: Data gap filling method: Trend analysis

Remarks:

Substance does not fall within the Log kow category boundaries.

PREDICTION DETAILS (Please find the prediction report attached to this record for a complete overview of the prediction)

 

OECD PRINCIPLE 1 - DEFINED ENDPOINT

- Predicted endpoint: Ecotoxicological Information -> Aquatic Toxicity -> Branchiopoda (branchiopods) -> Arthropoda (arthropods) -> Animalia (animals) -> EC50 <OR> LC50 -> Intoxication <OR> Mortality -> 48 h

- Predicted value: 2,76 log(1/mol/L) (See prediction report for the prediction plot)

 

OECD PRINCIPLE 2 - UNAMBIGUOUS ALGORITHM

- Calculation approach: Linear approximation

- Model equation: EC50, LC50 = 2,95 (±1,10) + 0,562 (±0,317) * log Kow, log(1/mol/L)

- Active descriptor: log Kow (calculated)

- Data usage: Arithmetic mean (average) value*

 

*When multiple values are available for the same chemical, their arithmetic mean (average) value is taken in prediction calculations

  

Analogue(s) selection (OECD principle 3 - Applicability domain)
Database(s) used: Database(s) used:
ECOTOX
Category boundaries (applicability domain):
Active descriptor(s) range: - log Kow: from 1.17 to 5.29	Target chemical is out of domain
Response range: - EC50 <OR> LC50: from 1 to 528μM (from 0.308 to 163 mg/L)
Profilers:
Aliphatic Carbon [-CH2-]<AND>Aliphatic Carbon [CH]<AND>Amino, aliphatic attach [- N<]<AND>Aromatic Carbon [C] (Organic functional groups (US EPA)) (primary grouping)	Target chemical is in domain
Substance type (subcategorization)	Target chemical is in domain
US-EPA New Chemical Categories (subcategorization)	Target chemical is in domain
Aquatic toxicity classification by ECOSAR (subcategorization)	Target chemical is in domain
Additional data pruning:
Data inconsistency filter	312 value(s) from 184 chemical(s)
Filter by water solubility	110 value(s) from 49 chemical(s)
Filter by test conditions	8 value(s) from 6 chemical(s)
Filter outliers	1 value(s) from 1 chemical(s)
Manually eliminated data points:
None

  

OECD PRINCIPLE 4 - UNCERTAINTY OF THE PREDICTION

The prediction is based on 10 values within range 0,308 - 163 mg/L

- Prediction confidence range (0.95%): ± 1,74 log(1/mole/L)

 

Statistics of the prediction model:

- N = 10;count of data points

- R2: 0,677; coefficient of determination

- R2adj: 0,637; adjusted coefficient of determination

- SSR: 2,39; sum of squared residuals

- S: 0,488; sample standard deviation of residuals

- F: 16.8; Fisher function

 

Target profiles (OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Aliphatic Carbon [-CH2-]<AND>Aliphatic Carbon [CH]<AND>Amino, aliphatic attach [- N<]<AND>Aromatic Carbon [C] (Organic functional groups (US EPA)) (primary grouping)	Aliphatic Carbon [-CH2-]; Aliphatic Carbon [CH]; Amino, aliphatic attach [-N<]; Aromatic Carbon [C]
Substance type (subcategorization)	Discrete chemical; Mono constituent (predefined); Organic
US-EPA New Chemical Categories (subcategorization)	Aliphatic Amines; Epoxides
Aquatic toxicity classification by ECOSAR (subcategorization)	Aliphatic Amines; Epoxides, Poly
log Kow (calculated): -0.34

 

Reference 5

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

calculation (if not (Q)SAR)

Remarks:

QSAR Toolbox v4.2: Trend analysis

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

but not falling into the log Kow domain of the data points

Justification for type of information:

Estimation of short-term toxicity to aquatic invertebrates using OECD QSAR Toolbox v4.2. Please find the QSAR Toolbox prediction report attached to this IUCLID record

Principles of method if other than guideline:

QSAR Toolbox v4.2 prediction for acute toxicity to aquatic invertebrates.

GLP compliance:

no

Specific details on test material used for the study:

- SMILES: OCC(O)CN(CC(O)CO)Cc1cccc(CN(CC(O)CO)CC(O)CO)c1
- Log Kow (calculated): -6.18

Test organisms (species):

other: aquatic invertebrates

Water media type:

freshwater

Total exposure duration:

48 h

Duration:

48 h

Dose descriptor:

other: EC50, LC50

Effect conc.:

115 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: hydrolysed substance

Basis for effect:

other: Immobilization, Intoxication, Mortality

Remarks on result:

other: Data gap filling method: Trend analysis

Remarks:

Substance does not fall within the Log kow category boundaries.

PREDICTION DETAILS (Please find the prediction report attached to this record for a complete overview of the prediction)

 

OECD PRINCIPLE 1 - DEFINED ENDPOINT

- Predicted endpoint: Ecotoxicological Information -> Aquatic Toxicity -> Branchiopoda (branchiopods) -> Arthropoda (arthropods) -> Animalia (animals) -> EC50 <OR> LC50 -> Immobilization <OR> Intoxication <OR> Mortality -> 48 h

- Predicted value: 0,576 log(1/mol/L), conf.range: (-1,23 ; 2,38) at 95,0%

 

OECD PRINCIPLE 2 - UNAMBIGUOUS ALGORITHM

- Calculation approach: Linear approximation

- Model equation: EC50, LC50 = 3,33 (±0,261) + 0,446 (±0,0863) * log Kow, log(1/mol/L)

- Active descriptor: log Kow (calculated)

- Data usage: Arithmetic mean (average) value*

 

*When multiple values are available for the same chemical, their arithmetic mean (average) value is taken in prediction calculations

 

Analogue(s) selection (OECD principle 3 - Applicability domain)
Database(s) used: Database(s) used:
Aquatic ECETOC Aquatic OASIS ECHA CHEM ECOTOX
Category boundaries (applicability domain):
Active descriptor(s) range: - log Kow: from -2.65 to 6.91	Target chemical is out of domain
Response range: - EC50 <OR> LC50: from 0.0026 to 2.7E+03 mg/L
Profilers:
Aliphatic Amines (Aquatic toxicity classification by ECOSAR) (primary grouping)	Target chemical is in domain
Substance type (subcategorization)	Target chemical is in domain
Aquatic toxicity classification by ECOSAR (subcategorization)	Target chemical is in domain
Aquatic toxicity classification by ECOSAR (subcategorization)	Target chemical is in domain
Additional data pruning:
Data inconsistency filter	160 value(s) from 89 chemical(s)
Filter by water solubility	45 value(s) from 22 chemical(s)
Filter by test conditions	16 value(s) from 13 chemical(s)
Filter outliers	3 value(s) from 2 chemical(s)
Manually eliminated data points:
None

 

OECD PRINCIPLE 4 - UNCERTAINTY OF THE PREDICTION

The prediction is based on63 values within range 0,0026 - 2,7E+03 mg/L

- Prediction confidence range (0.95%): ± 1,8 log(1/mole/L)

 

Statistics of the prediction model:

- N: 63;count of data points

- R2: 0,637; coefficient of determination

- R2adj: 0,631; adjusted coefficient of determination

- SSR: 41,7; sum of squared residuals

- s: 0,813; sample standard deviation of residuals

- F: 107; Fisher function

 

Target profiles (OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
Aliphatic Amines (Aquatic toxicity classification by ECOSAR) (primary grouping)	Aliphatic Amines
Substance type (subcategorization)	Discrete chemical; Mono constituent (predefined); Organic
Aquatic toxicity classification by ECOSAR (subcategorization)	Aliphatic Amines;
log Kow (calculated): -6.18

Description of key information

Due to technical difficulties, QSAR data was used to estimate the short term toxicity to aquatic invertebrates. In a weight-of-evidence approach, the most conservative value was used as key value. Hence, the 48-h EC50 was determined to be 217 mg/L.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

217 mg/L

Additional information

ECOSAR v2.00 data was generated on the epoxided and hydrolysed form of the test substance. Estimations of the test substance were conducted based on models for the corresponding chemical class(es) identified by ECOSAR (aliphatic amines and polyepoxides). For the epoxided substance, the acute toxicity predictions were 217 mg/L and 444 mg/L for the aliphatic amines and polyepoxides classes, respectively. For the hydrolysed substance, the acute toxicity prediction was 9.02E+05 mg/L for aliphatic amines class. In all cases, the substance falls within the applicability domain of the models used.

As supporting information, QSAR OECD Toolbox v4.2 predictions based on trend analysis were generated on the epoxided and hydrolysed form of the test substance. Based on the calculated log Kow, the acute toxicity was estimated on a plot consisting of a suitable set of subcategorized data points. For the epoxided and hydrolysed form, the acute toxicity to aquatic invertebrates was predicted to be 622 mg/L and 1.15E+05 mg/L, respectively. However, the substances did not fall within the log Kow range of the trends, therefore the predictions must be interpreted with caution.