HLB value calculation device, HLB value calculation method and program

Abstract

To provide a device, a method, and a program for calculating a HLB(hydrophile lipophile balance) value of a complex of molecules.SOLUTION: A HLB value calculation device for calculating a HLB value of a complex of molecules comprises: an electric charge amount calculation unit that calculates an amount of electric charges per atom included in each of the molecules constituting the complex of molecules on the basis of, a stereo-structure of each of the molecules constituting the complex of molecules; an interaction part specification unit that specifies an interaction part between the molecules constituting the complex of molecules and changes an amount of electric charges in atoms of the specified interaction part; a distribution unit that, on the basis of, the calculated or changed electric charge amount, distributes the atoms of the specified interaction part to a hydrophilic part or the other part; and a HLB value calculation unit that calculates a HLB value of the complex of molecules on the basis of, a total sum of the atomic weights of the atoms distributed to the hydrophilic part.SELECTED DRAWING: Figure 1

Description

[Technical field]

[0001] The present invention relates to an HLB value calculation device, an HLB value calculation method, and a program. [Background technology]

[0002] Surfactants are substances that act on the interface between two immiscible phases, such as water and oil, to change their properties. Each molecule has a part that is compatible with water (hydrophilic group) and a part that is compatible with oil (hydrophobic group), and they work to mix polar and non-polar substances uniformly.

[0003] The HLB (Hydrophile Lipophile Balance) value is a number that indicates the balance between the hydrophilicity and lipophilicity of a surfactant. There are several methods for calculating the HLB value, and the most well-known are the Atlas method, the Griffin method, the Davis method, and the Kawakami method. For example, the Griffin method is defined as HLB value = 20 x (sum of formula weights of hydrophilic parts) / (molecular weight). There are also methods for determining the HLB value experimentally, but these often require cumbersome work. The more hydrophilic a surfactant is, the higher its HLB value is, and the more easily it dissolves in water, and vice versa. Therefore, the HLB value is an indicator for selecting a surfactant that suits the intended use.

[0004] The three-dimensional structure of a molecule can be calculated from its chemical formula. Molecular characteristics such as the bonding state of the atoms contained in the molecule and the charge of the atoms can be calculated using Molecular Mechanics (MM), Molecular Dynamics (MD), and Quantum Mechanics (QM) calculations. The calculation method is selected according to the required calculation accuracy and available computing resources.

[0005] For example, Patent Document 1 discloses a method for calculating the HLB value of an organic compound by integrating the "inorganic value" and "organic value" of all atoms and functional groups in the organic compound. [Prior art documents] [Patent documents]

[0006] [Patent Document 1] JP 2019-026623 A Summary of the Invention [Problem to be solved by the invention]

[0007] In the conventional techniques described above, the HLB value is calculated based on the value defined for each functional group. However, in the case of a molecular complex, the functional group contained therein is not necessarily related to the surface activity, making it difficult to calculate the HLB value.

[0008] The present invention has been made in view of the above circumstances, and has an object to calculate the HLB value of a molecular complex. [Means for solving the problem]

[0009] In order to achieve the above object, an HLB value calculation device according to one aspect of the present invention comprises: An HLB value calculation apparatus for calculating the HLB value of a molecular complex, comprising: a charge amount calculation unit that calculates an amount of charge for each atom included in each molecule constituting the complex based on the three-dimensional structure of each molecule constituting the complex; an interaction site specifying unit that specifies an interaction site between molecules that constitute the complex and changes the charge amount of an atom at the specified interaction site; an allocating unit that allocates the atom to a hydrophilic portion or not based on the calculated or changed charge amount; and an HLB value calculation unit that calculates the HLB value of the complex based on the sum of the atomic weights of the atoms allocated to the hydrophilic portion. Effect of the Invention

[0010] The HLB value of the molecular complex can be calculated. [Brief description of the drawings]

[0011] [Figure 1] FIG. 2 is a diagram illustrating an example of a functional configuration of an HLB value calculation device. [Diagram 2] 13 is a flowchart showing an example of the flow of an HLB value calculation process. [Diagram 3] FIG. 2 is a diagram illustrating an example of a hardware configuration of an HLB value calculation device. [Figure 4] FIG. 13 is a diagram showing an example of a display of a calculation result. DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0012] Hereinafter, an embodiment of the present invention will be described with reference to the drawings.

[0013] (Functional configuration of the HLB value calculation device) FIG. 1 is a diagram illustrating an example of a functional configuration of an HLB value calculation device.

[0014] The HLB value calculation device 1 according to the present embodiment is a device that calculates the HLB value of a substance such as a surfactant that is composed of a molecular complex of different molecular species, using computational science. Specifically, the HLB value calculation device 1 includes a molecular information acquisition unit 11, a three-dimensional structure determination unit 12, a charge amount calculation unit 13, an interaction site identification unit 14, a threshold setting reception unit 15, an allocation unit 16, an HLB value calculation unit 17, a display unit 18, and an allocation change reception unit 19.

[0015] The molecular information acquisition unit 11 acquires molecular information indicating the chemical structure of each molecule constituting the complex of the molecule to be calculated for the HLB value. The chemical structure of a molecule is the number and type of atoms constituting the molecule, and is expressed by a molecular formula or the like. For example, when the target for calculating the HLB value is a complex of methanesulfonic acid, heptanoic acid, and TNOA, the molecular information is information indicating the molecular formulas CH3SO3H, CH3(CH2)5COOH, and (CH3(CH2)7)3N, respectively. The molecular information acquisition unit 11 acquires molecular information by receiving an input operation from a user or by receiving it from another device such as a database.

[0016] The three-dimensional structure determination unit 12 determines a three-dimensional structure for each molecule constituting a molecular complex based on molecular information. Specifically, the three-dimensional structure determination unit 12 assigns an electric charge to each atom based on the Gasteiger method. The Gasteiger method is a method for assigning an electric charge to each atom for each type of atom, and is a method that allows for calculation of an approximate electric charge without considering the structure. Then, the three-dimensional structure determination unit 12 determines a stable three-dimensional structure by a structure optimization calculation using a molecular mechanics (MM) method based on the electric charge of each assigned atom.

[0017] The charge calculation unit 13 calculates the charge of each atom based on the determined three-dimensional structure. Specifically, the charge calculation unit 13 assigns the charge of each atom by the AM1-BCC method, which is a semi-empirical quantum chemical calculation method. In the AM1-BCC method, the charge is assigned according to the bond type (SP2 or SP3, etc.) of the atom, not according to the type of atom. However, the method of calculating the charge can be changed according to the required accuracy. For example, the more accurate RESP (Restricted Electro Static Potential) can be used. Note that since there is a correlation between the three-dimensional structure and the distribution of the charge, the charge calculation unit 13 may modify the three-dimensional structure determined by the three-dimensional structure determination unit 12.

[0018] The interaction site identifying unit 14 identifies an interaction site between molecules that constitute the molecular complex. A molecular complex has a feature that the three-dimensional structure or the charge amount of each atom is affected by interactions between the molecules contained therein, such as hydrogen bonds. Therefore, the interaction site identifying unit 14 identifies a site with strong interaction (hereinafter referred to as an interaction site) from the calculated three-dimensional structure, and estimates the three-dimensional structure of the molecular complex based on the identified interaction site. In this case, the interaction site identifying unit 14 performs molecular dynamics calculations or quantum chemical calculations as necessary to determine the three-dimensional structure of the molecular complex.

[0019] When the site of interaction is known by an experiment or the like, the molecular information acquiring unit 11 may acquire information indicating the site of interaction in the molecular information. When the three-dimensional structure of the molecular complex is already known by an experiment or the like, the molecular information acquiring unit 11 may acquire the molecular information including the three-dimensional structure, and the interaction site identifying unit 14 may determine the three-dimensional structure included in the molecular information.

[0020] For example, in the case of a complex of methanesulfonic acid, heptanoic acid, and TNOA (Tri-n-Octylamine), one O atom of methanesulfonic acid and an H atom of the carboxyl group of heptanoic acid are the first interaction sites, and an O atom of the carboxyl group of heptanoic acid and an H atom attached to the N atom of TNOA are the second interaction sites.

[0021] Here, the interaction site identifying unit 14 changes the charge of the atom of the identified interaction site to, for example, 0. This is because the atom does not interact with any other atoms than the atom with which it is interacting. The charge of the atom of the interaction site does not have to be 0. Specifically, it is sufficient that the absolute value of the charge is smaller than the threshold value the threshold setting receiving unit 15 receives. However, changing the charge of the atom of the interaction site to 0 can accommodate all threshold values ​​equal to or greater than 0, making it highly versatile.

[0022] The threshold setting receiving unit 15 receives a threshold setting for the sorting unit 16 to sort each atom into a hydrophilic part or not. Specifically, the threshold setting receiving unit 15 receives a threshold setting by a user's operation, etc. The user sets a threshold based on past experience, etc., so that an HLB value is calculated that reflects the characteristics of a solvent in which the target substance is actually used, such as the ratio of water to oil, the type of oil, etc.

[0023] In addition, the threshold setting reception unit 15 accepts a change to the set threshold. For example, when the user determines that the HLB value displayed on the display unit 18 described later is not appropriate, the threshold setting reception unit 15 accepts a change to the set threshold in response to a user operation.

[0024] The sorting unit 16 compares the calculated charge amount of each atom with a set threshold value, and sorts each atom into a hydrophilic portion or not.

[0025] The HLB value calculation unit 17 calculates the HLB value based on the sum of the atomic weights of the atoms allocated to the hydrophilic portion. Specifically, the HLB value calculation unit 17 calculates the HLB value by the Griffin's formula shown in the following formula (1).

[0026] HLB value = 20 × (sum of formula weights of hydrophilic parts) / (molecular weight) (1) Here, the sum of the formula weights of the hydrophilic moieties is the sum of the atomic weights of the atoms allocated to the hydrophilic moieties, and the molecular weight is the sum of the atomic weights of all atoms contained in the molecular complex that constitutes the substance to be calculated.

[0027] The display unit 18 displays information indicating the three-dimensional structure determined by the three-dimensional structure determination unit 12, information indicating the result of classification by the classification unit 16 as hydrophilic or non-hydrophilic, information indicating the calculated HLB value, etc. The display unit 18 may display on a monitor or the like provided in the HLB value calculation device 1, or may display on another device, for example, a terminal operated by a user.

[0028] The distribution change receiving unit 19 receives a change in distribution in response to a user operation when the user determines that the distribution result displayed on the display unit 18 is not appropriate.

[0029] (Operation of HLB value calculation device) Next, the operation of the HLB value calculation device 1 will be described with reference to the drawings. Fig. 2 is a flow chart showing an example of the flow of the HLB value calculation process.

[0030] In response to a user's operation, the molecular information acquisition unit 11 receives input of molecular information indicating the chemical structure of each molecule that constitutes the target molecular complex (step S1). For example, when the target is a molecular complex consisting of methanesulfonic acid, heptanoic acid, and TNOA, the molecular formulas CH3SO3H, CH3(CH2)5COOH, and (CH3(CH2)7)3N are examples of molecular information.

[0031] Next, the three-dimensional structure determination unit 12 determines the three-dimensional structure of each molecule constituting the target molecular complex based on the molecular information (step S2). Specifically, the three-dimensional structure determination unit 12 assigns an electric charge to each atom based on the Gasteiger method. Then, based on the assigned electric charge of each atom, the three-dimensional structure determination unit 12 calculates a stable three-dimensional structure by a structure optimization calculation using a molecular mechanics (MM) method. The three-dimensional structure determination unit 12 determines the three-dimensional structure by treating the assigned electric charge as a point charge at the center of each atom.

[0032] Next, the charge calculation unit 13 calculates the charge of each atom included in each molecule constituting the target molecular complex based on the determined three-dimensional structure (step S3). Specifically, the charge calculation unit 13 assigns the charge of each atom by the AM1-BCC method. The charge calculation unit 13 calculates the assigned charge as a point charge at the center of each atom.

[0033] Next, the interaction site identifying unit 14 identifies an interaction site between molecules that constitute the molecular complex based on the determined three-dimensional structure and the charge of each atom, and sets the charge of the atom at the interaction site to 0 (step S4).

[0034] Next, the threshold setting receiving unit 15 receives a threshold setting (step S5). Specifically, the threshold setting receiving unit 15 receives an input from the user of a numerical value in units of elementary charge, for example, 0.10 [e], as the threshold.

[0035] The allocating unit 16 classifies each atom into a hydrophilic part or not based on the threshold (step S6). Specifically, the allocating unit 16 assigns atoms to which an electric charge whose absolute value is equal to or greater than the threshold is assigned to the hydrophilic part, and assigns atoms to which an electric charge smaller than the threshold is assigned to the non-hydrophilic part. In this way, the allocating unit 16 groups each atom into a hydrophilic part and the non-hydrophilic part.

[0036] The HLB value calculation unit 17 calculates the HLB value based on the total atomic weight of the hydrophilic portion (step S7). Specifically, the HLB value calculation unit 17 calculates the HLB value by the above-mentioned formula (1).

[0037] The display unit 18 displays information indicating the determined three-dimensional structure, information indicating whether each atom is a hydrophilic portion, and information indicating the calculated HLB value (step S8). Note that the display unit 18 may display only one or two of these pieces of information.

[0038] The distribution change receiving unit 19 judges whether or not the change of distribution has been received (step S9). When the distribution change receiving unit 19 judges that the change of distribution has been received in response to the user's operation (step S9: Yes), the HLB value calculation unit 17 returns to the process of step S8 and calculates the HLB value based on the total atomic weight of the hydrophilic part included in the changed distribution result.

[0039] If the allocation change receiving unit 19 determines that the change in allocation has not been received (or may determine that an operation to the effect that no change has been received) (step S9: No), the threshold setting receiving unit 15 determines whether or not a change in threshold has been received (step S10). If the threshold setting receiving unit 15 determines that a change in threshold has been received (step S10: Yes), the allocating unit 16 returns to the process of step S6 and allocates each atom to whether it is a hydrophilic part or not based on the changed threshold.

[0040] When the threshold setting receiving unit 15 determines that a change to the threshold has not been received (it may be assumed that an operation to the effect that no change has been received) (step S10: No), the HLB value calculation process ends.

[0041] Next, a description will be given of a hardware configuration of the HLB value calculation device 1. Fig. 3 is a diagram showing an example of a hardware configuration of the HLB value calculation device.

[0042] The HLB value calculation device 1 is configured by a computer and includes, for example, a CPU (Central Processing Unit) 101, a main memory device 102, an auxiliary memory device 103, an input device 104, a display device 105, a communication interface device 106, and a drive device 107. Each of these devices is connected via a bus.

[0043] The CPU 101 is a main control unit that controls the operation of the HLB value calculation device 1, and realizes various functions described below by reading and executing programs stored in the main storage device 102.

[0044] The main memory device 102 reads out and stores the program from the auxiliary memory device 103 when the HLB value calculation device 1 is started. The auxiliary memory device 103 stores the installed program, as well as files, data, etc. required for various functions described later.

[0045] The input device 104 is a device for inputting various types of information and is realized by, for example, a keyboard, a pointing device, etc. The display device 105 is for displaying various types of information and is realized by, for example, a display, etc. The communication interface device 106 includes a LAN card, etc., and is used for connecting to other devices, etc.

[0046] The program according to this embodiment is at least a part of various programs that control the HLB value calculation device 1. The program is provided, for example, by distributing a storage medium 108 or by downloading from a network. The storage medium 108 on which the program is recorded can be of various types, including storage media that optically, electrically or magnetically record information, such as a CD-ROM, a flexible disk, or a magneto-optical disk, and semiconductor memories that electrically record information, such as a ROM or a flash memory.

[0047] Furthermore, when storage medium 108 on which the program is recorded is set in drive device 107, the program is installed in auxiliary storage device 103 from storage medium 108 via drive device 107. A program downloaded from the network is installed in auxiliary storage device 103 via communication interface device 106.

[0048] (Example) An example of the HLB value calculation device 1 according to the present embodiment will be described. The results of an example in which the target molecular complexes were methanesulfonic acid, heptanoic acid, and TNOA are shown below.

[0049] The display unit 18 displays information indicating the determined three-dimensional structure, information indicating whether each atom is a hydrophilic portion or not, and information indicating the calculated HLB value in step S8 of the HLB value calculation process shown in Fig. 2. Fig. 4 is a diagram showing an example of the display of the calculation results.

[0050] The display content of the display unit 18 includes a structural model showing the three-dimensional structure of the molecular complex, in which atoms assigned to the hydrophilic portion (black) are displayed in different colors from atoms assigned to the non-hydrophilic portion (white), and a display portion showing the calculated HLB value.

[0051] If the user judges empirically that the result of the allocation shown in Fig. 4 is not correct, the user can perform an operation to change the allocation. For example, the allocation change receiving unit 19 receives an operation to specify, on the structural model, a portion to be allocated to the hydrophilic portion, using a pointing device such as a mouse. Also, if the user judges that the displayed HLB value is not appropriate, the user can perform an operation to change the threshold. For example, the threshold setting receiving unit 15 receives an input of a numerical value to be the threshold from the user.

[0052] The HLB values ​​shown in Figure 4 are the results of calculations with a threshold value of 0.10[e]. As shown in Table 1, the properties of the molecular complexes indicated by the calculated HLB values ​​were consistent with the properties of the molecular complexes obtained experimentally.

[0053] [Table 1]

[0054] According to the HLB value calculation device 1 of the present embodiment, each atom is classified as hydrophilic or not based on the point charge of the atom. This makes it possible to calculate the HLB value even for a molecular complex, and since the calculation method is not based on whether the functional group is a hydrophilic group or a lipophilic group, even if the functional group is not necessarily related to surface activity due to interactions, the HLB value can be calculated taking interactions into consideration. Furthermore, since no experiment is required, the HLB value of a molecular complex can be calculated by a simple operation.

[0055] In some molecular complexes, the charge of the molecular complex changes due to the addition / desorption of hydrogen ions H+ depending on the pH of water, and the properties of the molecular complex change slightly. In the conventional method of calculating the HLB value, the charge of the molecular complex as a whole is set to 0, so cases in which the charge of the molecular complex changes are not taken into account, and the HLB value may not correctly reflect the properties of the molecular complex. Since the HLB value calculation device according to the present embodiment calculates the HLB value using point charges, it is possible to calculate the HLB value even if the charge of the molecular complex as a whole is not 0. In the above-mentioned example, calculations were performed assuming a low pH (pH=about 1-3).

[0056] Although the present invention has been described above based on the present embodiment, the present invention is not limited to the requirements shown in the above embodiment. These points can be changed without departing from the spirit of the present invention, and can be appropriately determined according to the application form. [Industrial Applicability]

[0057] The present invention can be applied to characterize the properties of surfactants that are composed of molecular complexes. [Explanation of symbols]

[0058] 1. HLB value calculation device 11 Molecular Information Acquisition Department 12 Structure determining part 13 Charge calculation section 14 Interaction site identification part 15 Threshold setting reception section 16 Sorting section 17 HLB value calculation section 18 Display 19. Receiving the change of distribution

Claims

1. An HLB value calculation apparatus for calculating the HLB value of a molecular complex, comprising: a charge amount calculation unit that calculates an amount of charge for each atom included in each molecule constituting the complex based on the three-dimensional structure of each molecule constituting the complex; an interaction site specifying unit that specifies an interaction site between molecules that constitute the complex and changes the charge amount of an atom at the specified interaction site; an allocating unit that allocates the atom to a hydrophilic portion or not based on the calculated or changed charge amount; and an HLB value calculation unit that calculates the HLB value of the complex based on the sum of the atomic weights of the atoms allocated to the hydrophilic portion. HLB value calculation device.

2. a 3D structure determination unit that assigns an electric charge to each atom based on the Gasteiger method, and determines the 3D structure by a structure optimization calculation using a molecular mechanics method based on the assigned electric charge of each atom; The HLB value calculation device according to claim 1 .

3. the interaction site identifying unit identifies the interaction site from the calculated three-dimensional structure, and estimates a three-dimensional structure of the molecular complex based on the identified interaction site; The HLB value calculation device according to claim 2 .

4. the interaction site identifying unit changes the charge amount of the atom at the interaction site to 0; The HLB value calculation device according to any one of claims 1 to 3.

5. A threshold setting receiving unit that receives a setting of the threshold, the allocating unit allocates atoms having an absolute value of the calculated charge amount equal to or greater than the threshold value to the hydrophilic portion. The HLB value calculation device according to any one of claims 1 to 4.

6. A display unit that displays information indicating the HLB value, The threshold setting reception unit receives a change to the set threshold, The allocating unit allocates the atoms to be either the hydrophilic portion or the hydrophilic portion based on the changed threshold value. The HLB value calculation device according to claim 5.

7. a display unit that displays information indicating whether each atom is the hydrophilic portion; a distribution change receiving unit that receives a change in distribution by the distribution unit, The HLB value calculation unit calculates the HLB value based on the changed result of the allocation. The HLB value calculation device according to any one of claims 1 to 5.

8. a display unit that displays information indicating the determined three-dimensional structure, information indicating whether each atom is the hydrophilic portion or not, and information indicating the calculated HLB value, The HLB value calculation device according to any one of claims 1 to 5.

9. The HLB value calculation unit calculates the HLB value based on Griffin's formula. The HLB value calculation device according to any one of claims 1 to 8.

10. The charge amount calculation unit calculates the charge amount by an AM1-BCC method based on the determined three-dimensional structure. The HLB value calculation device according to any one of claims 1 to 9.

11. 1. A computer-implemented method comprising: calculating an amount of charge of each atom included in each molecule constituting the molecular complex based on the three-dimensional structure of each molecule constituting the molecular complex; Identifying an interaction site between molecules constituting the complex, and changing the charge amount of an atom at the identified interaction site; classifying the atom as being a hydrophilic portion or not based on the calculated or changed charge amount; Calculating the HLB value of the complex based on the sum of the atomic weights of the assigned atoms. How to calculate HLB value.

12. On the computer, calculating an amount of charge of each atom included in each molecule constituting the molecular complex based on the three-dimensional structure of each molecule constituting the molecular complex; Identifying an interaction site between molecules constituting the complex, and changing the charge amount of an atom at the identified interaction site; classifying the atom as being a hydrophilic portion or not based on the calculated or changed charge amount; Calculating the HLB value of the complex based on the sum of the atomic weights of the assigned atoms; A program for executing the above.

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