diethyleneglycyl bis (chloroacetate)

Water solubility

Administrative data

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:

1. SOFTWARE
OECD QSAR Toolbox V3.4

2. MODEL (incl. version number)
WATERNT V1.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(CCl)OCCOCCOC(=O)CCl

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: water solubility
- Unambiguous algorithm:
log WatSol (moles/L)  = S(fi * ni)  + S(cj * nj)  +  0.24922
(n = 1128,  correlation coef (r2) = 0.940,  standard deviation = 0.537, avg deviation = 0.355)
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Total Training Set Statistics:
number in dataset = 1128
correlation coef (r2) = 0.940
standard deviation = 0.537
average deviation = 0.355
see in WATERNT Help section (Accuracy&Domain)
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: the molecular weight is in the range of the compounds in the training set
- Structural and mechanistic domains: the number of fragments in diethyleneglycyl bis (chloroacetate) (CAS 106-78-5) does not exceed the maximum number of this fragment that occurs in any individual compound of the training set (according to Appendix D)
MAX | NUM | LOGKOW FRAGMENT DESCRIPTION
-------+-----+--------------------------------------------
14 | 6 | -CH2- [aliphatic carbon]
3 | 1 | -O- [oxygen, aliphatic attach]
6 | 2 | -CL [chlorine, aliphatic attach]
5 | 2 | -C(=O)O [ester, aliphatic attach]



- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference

Title:

EPISUITE 4.11

Year:

2012

Bibliographic source:

WATERNT - Meylan, W.M. and P.H. Howard. 1995, J. Pharm. Sci. 84: 83-92.

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M. and P.H. Howard.  1995.  Atom/fragment contribution method for estimating octanol-water partition coefficients.  J. Pharm. Sci. 84: 83-92.

Test material

Test material information

Constituent 1

Reference substance name:

2-{2-[(2-chloroacetyl)oxy]ethoxy}ethyl 2-chloroacetate

Cas Number:

106-78-5

Molecular formula:

C8H12O5Cl2

IUPAC Name:

2-{2-[(2-chloroacetyl)oxy]ethoxy}ethyl 2-chloroacetate

Test material form:

liquid

Results and discussion

Water solubility

Key result

Water solubility:

19 599 mg/L

Temp.:

25 °C

pH:

7

Any other information on results incl. tables

WATERNT predicted that diethyleneglycyl bis (chloroacetate) has a water solubility 19599 mg/L at 25°C.