2-dimethylaminoethanol

Long-term toxicity to fish

Administrative data

Endpoint:

long-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

other information

Study period:

2019-04-15

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:

1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CN(C)CCO, see also section 'Test Material'

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment

Data source

Reference

Reference Type:

other: QSAR

Title:

ECOSAR v1.11 (EpiSuite v4.11)

Author:

US EPA

Year:

2012

Bibliographic source:

The Quantitative Structure Activity Relationships (QSARs) presented in this program are used to predict the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured.  

Materials and methods

Test guideline

Guideline:

other: ECHA Guidance on QSARs R.6

Principles of method if other than guideline:

The long-term toxicity value (Chronic Value, ChV) of dimethylaminoethanol for fish and daphnid was determined by calculation. This calculation was performed by the computer program form US-EPA (EPIWIN software ECOSAR v1.11).

Test material

Test material information

Constituent 1

Reference substance name:

2-dimethylaminoethanol

EC Number:

203-542-8

EC Name:

2-dimethylaminoethanol

Cas Number:

108-01-0

Molecular formula:

C4H11NO

IUPAC Name:

2-(dimethylamino)ethanol

Specific details on test material used for the study:

CN(C)CCO

Sampling and analysis

Analytical monitoring:

not required

Test solutions

Vehicle:

no

Test organisms

Test organisms (species):

other: Fish; detailed species not reported

Study design

Test type:

other: QSAR estimation

Water media type:

freshwater

Limit test:

no

Test conditions

Reference substance (positive control):

not required

Results and discussion

Effect concentrations

Effect conc.:

239.187 mg/L

Nominal / measured:

estimated

Remarks on result:

ChV (chronic value, QSAR)

Details on results:

Result is an estimation by Ecosar v1.11 using an extensive set of structure-activity relationships (SARs). The substance is classified as 'Aliphatic Amine'. The QSAR model equation for aliphatic amines is based on only three values from the training set.

Any other information on results incl. tables

ECOSAR Version 1.11 Results Page

SMILES : OCCN(C)C

CHEM   : Ethanol, 2-(dimethylamino)-

CAS Num: 000108-01-0

ChemID1:

MOL FOR: C4 H11 N1 O1

MOL WT : 89.14

Log Kow: -0.935     (EPISuite Kowwin v1.68 Estimate)

Log Kow:            (User Entered)

Log Kow:            (PhysProp DB exp value - for comparison only)

Melt Pt:            (User Entered for Wat Sol estimate)

Melt Pt: -59.00     (deg C, PhysProp DB exp value for Wat Sol est)

Wat Sol: 1E+006     (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol:            (User Entered)

Wat Sol: 1E+006     (mg/L, PhysProp DB exp value)

--------------------------------------

Values used to Generate ECOSAR Profile

--------------------------------------

Log Kow: -0.935     (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 1E+006     (mg/L, PhysProp DB exp value)

--------------------------------------

ECOSAR v1.11 Class-specific Estimations

--------------------------------------

Aliphatic Amines

                                                                   Predicted

ECOSAR Class                 Organism            Duration  End Pt   mg/L (ppm)

===========================  ==================  ========  ======   ==========

Aliphatic Amines           : Fish                96-hr     LC50     1451.864

Aliphatic Amines           : Daphnid             48-hr     LC50      123.028

Aliphatic Amines           : Green Algae         96-hr     EC50      199.398

Aliphatic Amines           : Fish                          ChV       239.187

Aliphatic Amines           : Daphnid                       ChV         7.253

Aliphatic Amines           : Green Algae                   ChV        51.759

===========================  ==================  ========  ======   ==========

Neutral Organic SAR        : Fish                96-hr     LC50    31672.234

(Baseline Toxicity)        : Daphnid             48-hr     LC50    13714.534

                          : Green Algae         96-hr     EC50     3331.513

                          : Fish                          ChV      2248.787

                          : Daphnid                       ChV       629.106

                          : Green Algae                   ChV       477.130

Note:  * = asterisk designates: Chemical may not be soluble enough to

       measure this predicted effect. If the effect level exceeds the

       water solubility by 10X, typically no effects at saturation (NES)

       are reported.

------------------------------

Class Specific LogKow Cut-Offs

------------------------------

If the log Kow of the chemical is greater than the endpoint specific cut-offs

presented below, then no effects at saturation are expected for those endpoints.

Aliphatic Amines:

----------------

Maximum LogKow: 6.0 (Fish, Mysid LC50)

Maximum LogKow: 5.0 (Daphnid LC50)

Maximum LogKow: 7.0 (Green Algae EC50)

Maximum LogKow: 8.0 (Fish, Daphnid ChV)

Maximum LogKow: 7.0 (Green Algae ChV)

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

Result is an estimation by Ecosar v1.11 using an extensive set of structure-activity relationships (SARs). The substance is classified as 'Aliphatic Amine'. The chronic value (ChV) estimated for fish is 239.187 mg/L. However, the QSAR model equation for aliphatic amines is based on only three values from the training set. Therefore, this estimation is not considered to be very reliable.

Executive summary:

The long-term toxicity value (Chronic Value, ChV) of dimethylaminoethanol for fish and daphnids was determined by calculation. This calculation was performed by the computer program form US-EPA (EPIWIN software ECOSAR v1.11).

As final result, a chronic value of ChV (fish) = 239.187 mg/L was determined.