Hexadecyl lactate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Result based on an internationally accepted QSAR tool.

Justification for type of information:

1. SOFTWARE: ECOSAR Program (v1.10)

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OCCCCCCCCCCCCCCCC)C(O)C

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: LC50
----------------------------------------------------------------------------------------------------
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.

Esters:
----------------------------------------------------------------------------------------------------
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)
Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50)
Maximum LogKow: 6.4 (Green Algae EC50)
Maximum LogKow: 8.0 (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)
----------------------------------------------------------------------------------------------------
4. ADEQUACY OF THE RESULT
- Data can be used to determine the classification category and M-factor.

Principles of method if other than guideline:

ECOSAR (Ecological Structure Activity Relationships) predicts the potential toxicity of industrial chemicals to organisms living in the water body to which the chemicals are discharged.

GLP compliance:

no

Specific details on test material used for the study:

SMILES : O=C(OCCCCCCCCCCCCCCCC)C(O)C

Test organisms (species):

Daphnia magna

Total exposure duration:

48

Key result

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.096 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Remarks:

Hexadecyl lactate

Basis for effect:

mortality

Remarks on result:

other: ECOSAR Class Esters

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

0.02 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Remarks:

Hexadecyl lactate

Basis for effect:

mortality

Remarks on result:

other: Neutral Organic SAR (Baseline Toxicity)

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.008 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality

Remarks on result:

other: ECOSAR Class Esters

Details on results:

ECOSAR v1.1 Class-specific Estimations
Esters Predicted
Invertebrates:
- Fresh water: 96h-LC50 = 0.096 mg/L; ChV = 0.017 mg/L
- Sea water: 96h-LC50 = 0.008 mg/L; ChV = 0.00004 mg/L
Neutral Organic SAR Predicted (Baseline Toxicity) 
Invertebrates:
- Fresh water: 96h-LC50 = 0.020 mg/L; ChV =  0.004 mg/L

ECOSAR Program (v1.10) Results:

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

ECOSAR Version 1.10 Results Page

 

SMILES : O=C(OCCCCCCCCCCCCCCCC)C(O)C

CAS#  :

CAS Num:

ChemID1:

MOL FOR: C19 H38 O3

MOL WT : 314.51

Log Kow: 6.692     (EPISuite Kowwin v1.68 Estimate)

Melt Pt: 41.00     (deg C, PhysProp DB exp value for Wat Sol est)

Wat Sol: 0.1135    (mg/L, EPISuite WSKowwin v1.43 Estimate)

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

Values used to Generate ECOSAR Profile

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

Log Kow: 6.692     (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 0.1135    (mg/L, EPISuite WSKowwin v1.43 Estimate)

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

Available Measured Data from ECOSAR Training Set

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

 No Data Available

 

 

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

ECOSAR v1.1 Class-specific Estimations

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

Esters

                                                                   Predicted

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

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

Esters                    : Daphnid            48-hr    LC50       0.096

Esters                    : Daphnid                       ChV        0.017

Esters                    : Mysid              96-hr    LC50        0.008

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

Neutral Organic SAR       

(Baseline Toxicity)       : Daphnid            48-hr    LC50       0.020

                                    : Daphnid                      ChV        0.004

                  

 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.

 

Validity criteria fulfilled:

not applicable

Description of key information

Estimation of the endpoint value for acute toxicity to invertebrates was based on the GLP studies with the analogues C12 alkyl lactate (dodecyl lactate) and C12-15 alkyl lactates, supported by EC50 values estimated by ECOSAR v. 1.1 (QSAR). Dodecyl lactate and C12-15 alkyl lactates were separately tested in a semi-static 48-h test with Daphnia magna as test organism. For dodecyl lactate, the 48h-EC50 was 0.10 mg/l with a 95% confidence interval of 0.085 to 0.12 mg/L. The EC50 of C12-15 alkyl lactates was below its solubility limit, i.e. 0.1 mg/L (TWA: 0.064 mg/L). Based on ECOSAR v1.1, the fresh water LC50 for hexadecyl lactate = 0.096 mg/L, and sea water LC50 = 0.008 mg/L. These values were based on the Ester class, while baseline Toxicity for fresh water invertebrates (LC50) = 0.020 mg/L.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

0.096 mg/L

Marine water invertebrates

Marine water invertebrates

Effect concentration:

0.008 mg/L