diethyleneglycyl bis (chloroacetate)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

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)
KOWWIN v1.68

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: partition coefficient octanol/water
- Unambiguous algorithm: log P  = S(fini ) + S(cjnj ) + 0.229    
(num = 2447,   r2 = 0.982,  std dev = 0.217,  mean error = 0.159)
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Total Training Set Statistics:
  number in dataset      = 2447
  correlation coef (r2)  = 0.982
  standard deviation     = 0.217
  absolute deviation     = 0.159
  avg Molecular Weight   = 199.98
see in the KOWIN 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
-------+-----+----------------------------------------
18 | 6 | -CH2- [aliphatic carbon]
5 | 1 | -O- [oxygen, aliphatic attach]
6 | 2 | -CL [chlorine, aliphatic attach]
3 | 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:

EPI Suite 4.11

Year:

2012

Bibliographic source:

KOWWIN - 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

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

0.638

Temp.:

25 °C

pH:

7

Any other information on results incl. tables

KOWWIN predicted that diethyleneglycyl bis (chloroacetate) has a log Kow = 0.6384.