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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR estimation. Model software freely available. Adequate for assessment.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR modelling
Title:
Estimation Program Interface (EPI) Suite (KOWWIN version 1.68)
Author:
Environmental Protection Agency (US)
Year:
2014
Bibliographic source:
US EPA. 2014. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Principles of method if other than guideline:
KOWWIN:Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
GLP compliance:
no
Type of method:
other: QSAR calculation
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Triboron trimethyl hexaoxide
EC Number:
203-016-8
EC Name:
Triboron trimethyl hexaoxide
Cas Number:
102-24-9
Molecular formula:
C3H9B3O6
IUPAC Name:
trimethoxy-1,3,5,2,4,6-trioxatriborinane
Details on test material:
- Name of test material (as cited in study report): BOROXIN, TRIMETHOXY-
- Smiles notation: O(B(OB1OC)OC)B(O1)OC

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
-5.67
Temp.:
25 °C
Remarks on result:
other: QMRF and QPRF documents included

Any other information on results incl. tables

Log Kow(version 1.68 estimate): -5.67

SMILES : O(B(OB1OC)OC)B(O1)OC

CHEM  : BOROXIN, TRIMETHOXY-

MOL FOR: C3 H9 O6 B3

MOL WT : 173.53

 

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

-CH3   [aliphatic carbon]

0.5473

1.6419

Frag

6

-O-    [oxygen, aliphatic attach]

-1.2566

-7.5396

Frag

3

Boron

0.0000

0.0000

Const

 

Equation Constant

 

0.2290

Log Kow = -5.6687

Applicant's summary and conclusion

Executive summary:

Applicability Domain of KOWWIN v1.68

Model:

KOWWIN v1.68

Substance:

BOROXIN, TRIMETHOXY-

CAS:

102-24-9

SMILES:

O(B(OB1OC)OC)B(O1)OC

Molecular Weight:

173.53

 

Molecular weight

Minimum

Maximum

Average

Training set

18,02

719,92

199,98

Validation set

27,03

991,15

258,98

Assessment of molecular weight

Molecular weight outside of range of training and validation set.Therefore, the estimate may be less accurate.

 

Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency

The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).

Max = maximum number of the fragment or correction factor that occurs in any individual compound

Number = the number of individual compounds having the fragment or correction factor in the dataset

The training dataset includes a total of 2447 compounds.

The validation dataset includes a total of 10946 compounds.

 

Part 1: Fragments

Fragment

Descriptor

Coef

Training Set

Validation Set

No. of instances of each fragment for the current substance

 

Max

Number

Max

Number

-CH3

[aliphatic carbon]

0,5473

13

1401

20

7413

3

-O-

[oxygen, aliphatic attach]

-1,2566

5

108

12

1235

6

Boron

 

0

1

1

0

0

3

Part 2: Correction Factors

Correction Factor Descriptor

Coef

Training Set

Validation Set

No. of instances of each fragment for the current substance

 

Max

Number

Max

Number

 

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