Butyl (dialkyloxy(dibutoxyphosphoryloxy))titanium(trialkyloxy)titanium phosphate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance decomposes

Justification for type of information:

According to R7.1.8.4 Adaptation of the standard testing regime, Adaptation possibilities according to column 2 of Annex VII to REACH
In case of rapid hydrolysis the registrant needs to provide evidence in the form of a hydrolysis endpoint study record (study summary) and should consider testing for the hydrolysis products instead, as information on the properties of (environmentally and toxicologically) relevant degradation products are needed for conducting the risk assessment of the substance to be registered.

Being the substance rapidly hydrolyzed we have considered more appropriate fulfilling the data requirement by using the partition coefficient of the hydrolysis products instead of a QSAR on the substance as such since reliability of the calculation method on the UVCB organometallic compound would be questionable.

The following degradation products have been considered in light of the results of Hydrolysis study: ethanol, 2-propanol, 1-butanol and Phosphoric acid, butyl ester. Phosphoric acid, ethyl ester has not been considered as only present in small amount among degradation products, while Titanium is present as inorganic precipatate after hydrolysis and is not relevant for partition coefficient.

Reason / purpose for cross-reference:

data waiving: supporting information

Reason / purpose for cross-reference:

data waiving: supporting information

Reference 2

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP test

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

photometric method

Type:

log Pow

Partition coefficient:

-0.5

Temp.:

23 °C

pH:

>= 2.7 - <= 2.8

Concentration in the aqueous and n-octanol phases in the flasks:

Experiment	1A	1B	2A	2B	3A	3B
Volume of the test item solution (ml)	50	50	25	25	25	25
Volume of n-octanol (ml)	0	0	25	25	75	75
Volume of distilled water (ml)	100	100	50	50	50	50
Total volume of the aqueous phase (ml)	100	100	50	50	50	50
Total volume of the n-octanol phase (ml)	50	50	50	50	100	100
Phosphor concentration found in n-octanol phase (mg/kg)	27	28	25	26	23	26
Phosphor concentration found in aqueous phase (mg/kg)	66	66	69	69	77	83
Phosphor concentration found in n-octanol phase (mg/l)	22	23	21	22	19	22
Phosphor concentration found in aqueous phase (mg/l)	66	66	69	69	77	83
pH aqueous phase (23°C)	2.8	2.8	2.8	2.8	2.8	2.7

The following partition coefficients are calculated from the measured phosphor concentration.

Partition coefficients

Experiment	POW	log POW	Average log POW
1A	0.83	-0.08	-0.15
1B	0.60	-0.22
2A	0.55	-0.26	-0.24
2B	0.60	-0.22
3A	0.36	-0.45	-0.45
3B	0.36	-0.45
mean values (experiment 1A to 3B)	0.55	-0.28	-0.3
Standard deviation	0.18	0.14

The partition coefficients calculated from the measured phosphor concentrations increase with the proportion of n-octanol.

Conclusions:

log POW= -0.5

Executive summary:

The partition coefficient n-octanol/water of the test item was determined according to the consolidated version of Guideline 67/548/EEC Annex V (Council Directive 92/69/EEC) to log P_OW= -0.5

Reference 3

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Principles of method if other than guideline:

Gibbs energy

Type of method:

other: Gibbs energy

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 0.79

Temp.:

25 °C

Remarks on result:

other: pH value not provided

Reference 4

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 0.87

Temp.:

25 °C

pH:

ca. 7

Reference 5

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

other: radio chemical

Key result

Type:

log Pow

Partition coefficient:

ca. 0.93

Remarks on result:

other: Temperature and pH not provided

Reference 6

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 0.05

Remarks on result:

other: temperature and pH not specified

Reference 7

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 0.14

Remarks on result:

other: Temperature and pH not provided

Reference 8

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

other: chemical reaction, both phases analysed

Key result

Type:

log Pow

Partition coefficient:

ca. -0.32

Temp.:

20 °C

Remarks on result:

other: Octanol saturated water solvent

Reference 9

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

other: radiochemical, both phases analysed

Key result

Type:

log Pow

Partition coefficient:

ca. -0.3

Temp.:

25 °C

Remarks on result:

other: Octanol saturated water solvent

Reference 10

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. -0.2

Temp.:

25 °C

pH:

ca. 7

Reference 11

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

weight of evidence

Study period:

1988

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

partition coefficient of the hydrolysis product from experimental study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 1

Remarks on result:

other: pH and Temperature not specified

Description of key information

According to R7.1.8.4 Adaptation of the standard testing regime, Adaptation possibilities according to column 2 of Annex VII to REACH, in case of rapid hydrolysis the registrant needs to provide evidence in the form of a hydrolysis endpoint study record (study summary) and should consider testing for the hydrolysis products instead, as information on the properties of (environmentally and toxicologically) relevant degradation products are needed for conducting the risk assessment of the substance to be registered.

Being the substance rapidly hydrolyzed we have considered more appropriate fulfilling the data requirement by using the partition coefficient of the hydrolysis products instead of a QSAR on the substance as such since reliability of the calculation method on the UVCB organometallic compound would be questionable.

Overall result is that none of the degradation products show logPow above 1 at a mixmum temperature of 25 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):

1

at the temperature of:

25 °C

Additional information

Value to be used for Chemical Safety Assessment.