ACD/LogD and ACD/LogD Sol Batch

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ACD/LogD Batch and ACD/LogD Sol Batch allow rapid and automatic calculation of accurate octanol-water partition coefficients for thousands of partially dissociated compounds at any pH from 0 to 14. The LogD module also allows rapid prediction of the bioconcentration factor (BCF) and the organic carbon adsorption coefficient (K_oc), depending on the options selected.

For more information on the combined pK_a/logP algorithm used to calculate the dissociative octanol-water partition coefficient - as well as a brief description of its role relative to logP - please see the ACD/LogD description.

ACD/LogD Batch contains the same capabilities as ACD/LogD Suite, but is stream-lined for power users who require thousands of logD values at a time. In addition to the logD calculation, you may also calculate the pK_a and logP values, and related parameters in a batch mode.

ACD/LogD Sol Batch, in addition to the above-mentioned capabilities, also enables batch calculation of solubility in water, including the pH-dependent solubility, intrinsic solubility and solubility in pure water. It also calculates distribution of different ionic forms at different pH. Please review the ACD/Solubility Batch description for more detail.

This package is available for Microsoft Windows, SUN, and Linux platforms, and can be run from a Windows command line.

How ACD/PhysChem Batch: LogD and LogD Sol Modules work:

I. Input file such as:

1. ACD/ChemFolder database (.CFD)
2. SMILES text file (.TXT)
3. MDL SDfile (.SDF)*
4. ISIS database (.DB)**

*Note: For more detail about this common text data exchange format, please refer to "MDL File Formats" at the MDL Inc. web site.
**Note: ISIS/Base 2.2 must be installed on the same PC. 

II. Set options:

1. LogD at any 5 fixed pH values within the 0 to 14 pH range.
   -OR-
   LogD at any pH in range 0-14 with any step (14>step>0).
2. Calculation of logD, bioconcentration factor, and adsorption coefficient.
3. Time limit for one structure calculation.
4. Choose other parameters to calculate: pK_a, logP, PSA, etc.
5. Specify algorithms of calculation (choose from two).
   • With ion pairs partitioning; the algorithm assumes that any ionic species can be distributed between water and octanol.
   • Without ion pair partitioning; the algorithm assumes that only species with a total charge of zero can be distributed between water and octanol (others only in water).

III. Choose to report results to .DB, .SDF, .RDF, .CFD, or .TXT files.