Trioctyl benzene-1,2,4-tricarboxylate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

November 28, 2014

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 limited documentation / justification

Justification for type of information:

See the attached justification.

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:

See the justification for type of information.

Type of method:

other: in silico

Water solubility:

0.003 mg/L

Temp.:

25 °C

pH:

7

Compound Being Estimated:

SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

CHEM:trioctyl benzene-1,2,4-tricarboxylate

MOL FOR: C33 H54 O6

MOL WT: 546.79

 

Compound Being Used To Make Estimate:

SMILES: O=C(OCCCC)c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC

CHEM: tributyl benzene-1,2,4-tricarboxylate

MOL FOR: C21 H30 O6

MOL WT: 378.47

 

 

----------------------- SUMMARY WATERNT v1.01 -----------------------

 

TYPE	NUM	WATER SOLUBILITY FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	12	-CH2-  [aliphatic carbon]	-0.5370	-6.4442

 

Known Wat Sol of Base Compd:  5.9 (mg/L)

Known Wat Sol of Base Compd: -4.8072 (moles/L)

Adjustment Difference:       -6.444

 

Experimental Value Adjusted Log Wat Sol:-11.2514 (moles/L)

Experimental Value Adjusted     Wat Sol:  3.0649e-006 (mg/L)

  

Experimental Value Adjusted Wat Sol:  3.065e-03 (μg/L)

Conclusions:

The predicted water solubility of the test material, calculated using the EPA software WATERNT v1.01, is 0.0031 μg/L at 25 deg C.

Executive summary:

The predicted water solubility of the test material, calculated using the EPA software WATERNT v1.01, is 0.0031 μg/L at 25 deg C.

The above substance is estimated as insoluble in water.

Description of key information

Water solubility: 0.0031 µg/L

Key value for chemical safety assessment

Water solubility:

0.003 µg/L

at the temperature of:

25 °C

Additional information

The predicted water solubilities of trioctyl benzene-1,2,4-tricarboxylate were:

0.0031 μg/L at 25 deg C (EPA WATERNT)

0.061 μg/L at 25 deg C (EPA WSKOWWIN)

The first value was considered most reliable so it was selected for the chemical safety assessment.

Therefore, the above substance appears insoluble in water.