Trichloro(N,N-dimethyloctylamine)boron

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

QSAR prediction from an well known and acknowledged tool. See below under ''attached background material section' for QPRF.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Water solubility values were predicted for test substance using SMILES code as the input parameter.

Key result

Water solubility:

ca. 0.204 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: Water solubility estimation using WSKOWWIN v1.43

Key result

Water solubility:

ca. 1.268 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: Water solubility estimation using WATERNT v1.02

Results

SMILES	WSKOWWIN v1.43	Domain evaluation	WATERINT v1.02	Domain evaluation
[B-]([N+](C)(C)CCCCCCCC)(Cl)(Cl)Cl	0.2036 mg/L	MW (ID), Log KOW (ID)	1.2681 mg/L	MW (ID), Mol fragments (ID)

MW - molecular weight, ID - in domain, Log Kow - partition coefficient

[1] Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. The min and max MW and log Kow descriptors of the training sets were: MW = Minimum = 27.03 (hydrocyanic acid), Maximum = 627.62 (hexabromobiphenyl); Log Kow = Minimum = -3.89 (aspartic acid); Maximum = 8.27 (decachlorobiphenyl).

[2] Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. The min and max MW = 30.30 (formaldehyde) and 627.62 (hexabromobiphenyl) respectively (average = 187.73). The number of instances of a given fragment was compared with the list provided in Appendix D of the WATERENT help manual of EPISuite.

WATERNT predictions               

Water Sol (v1.01 est): 1.2681 mg/L
SMILES : B(N(C)(C)CCCCCCCC)(CL)(CL)CL
CHEM  :
MOL FOR: C10 H23 CL3 N1 B1
MOL WT : 274.47	ID	30.3	627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 3 | -CH3   [aliphatic carbon]               |-0.3213  | -0.9638	ID	6
Frag | 7 | -CH2-  [aliphatic carbon]               |-0.5370  | -3.7591	ID	14
Frag | 3 | -CL    [chlorine, aliphatic attach]     |-0.2872  | -0.8616	ID	6
Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000  | 0.0000
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C =  -5.3353
Water Solubility (mg/L) at 25 dec C =  1.2681

WSKOWN predictions:

Water Sol: 0.2036 mg/L
SMILES : B(N(C)(C)CCCCCCCC)(CL)(CL)CL
CHEM  :
MOL FOR: C10 H23 CL3 N1 B1
MOL WT : 274.47	ID	27.03	627.62
---------------------------------- WSKOW v1.43 Results ------------------------
Log Kow (estimated) : -0.36
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.77 (user entered)	ID	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -6.130
Water Solubility at 25 deg C (mg/L): 0.2036

Conclusions:

Using WSKOWWIN and WATERNT QSAR models, the respective water solubility value for the test substance was calculated as 0.2036 mg/L and 1.2681 mg/L, respectively.

Executive summary:

The water solubility values for the test substance were estimated using the WSKOWWIN v1.43 and WATERNT v1.02 programs (EPI Suite v4.11). SMILES code was used as the input parameter for the water solubility estimation for test substance. The estimated water solubility values for test substance were 0.2036 mg/L according to WSKOWWIN v.1.43 and 1.2681 mg/L according to WATERNT v1.02 QSAR model (US EPA, 2022). Overall, based on calculated values, the test substance can be considered to have overall low water solubility. The estimates from WSKOWWIN v1.43 as well as WATERNT v1.02 models are considered to be accurate or reliable without restriction, as they completely fall within the applicability domain.

Reference 2

Endpoint:

water solubility

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)

Description of key information

The water solubility was waived due to the hydrolytic instability of the registered substance. However, for the purpose of risk assessment the water solubility was estimated. The estimated water solubility values for test substance were 0.2036 mg/L according to WSKOWWIN v.1.43 and 1.2681 mg/L according to WATERNT v1.02 QSAR model (US EPA, 2022).

Key value for chemical safety assessment

Water solubility:

1.268 mg/L

at the temperature of:

20 °C