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QSAR biodegradation Data Set
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Abstract: Data set containing values for 41 attributes (molecular descriptors) used to classify 1055 chemicals into 2 classes (ready and not ready biodegradable).

Data Set Characteristics:  

Multivariate

Number of Instances:

1055

Area:

N/A

Attribute Characteristics:

Integer, Real

Number of Attributes:

41

Date Donated

2013-06-21

Associated Tasks:

Classification

Missing Values?

N/A

Number of Web Hits:

21113


Source:

Kamel Mansouri, Tine Ringsted, Davide Ballabio (davide.ballabio '@' unimib.it), Roberto Todeschini, Viviana Consonni, Milano Chemometrics and QSAR Research Group (http://michem.disat.unimib.it/chm/), Università degli Studi Milano – Bicocca, Milano (Italy)


Data Set Information:

The QSAR biodegradation dataset was built in the Milano Chemometrics and QSAR Research Group (Università degli Studi Milano – Bicocca, Milano, Italy). The research leading to these results has received funding from the European Community’s Seventh Framework Programme [FP7/2007-2013] under Grant Agreement n. 238701 of Marie Curie ITN Environmental Chemoinformatics (ECO) project.
The data have been used to develop QSAR (Quantitative Structure Activity Relationships) models for the study of the relationships between chemical structure and biodegradation of molecules. Biodegradation experimental values of 1055 chemicals were collected from the webpage of the National Institute of Technology and Evaluation of Japan (NITE). Classification models were developed in order to discriminate ready (356) and not ready (699) biodegradable molecules by means of three different modelling methods: k Nearest Neighbours, Partial Least Squares Discriminant Analysis and Support Vector Machines. Details on attributes (molecular descriptors) selected in each model can be found in the quoted reference: Mansouri, K., Ringsted, T., Ballabio, D., Todeschini, R., Consonni, V. (2013). Quantitative Structure - Activity Relationship models for ready biodegradability of chemicals. Journal of Chemical Information and Modeling, 53, 867-878.


Attribute Information:

41 molecular descriptors and 1 experimental class:
1) SpMax_L: Leading eigenvalue from Laplace matrix
2) J_Dz(e): Balaban-like index from Barysz matrix weighted by Sanderson electronegativity
3) nHM: Number of heavy atoms
4) F01[N-N]: Frequency of N-N at topological distance 1
5) F04[C-N]: Frequency of C-N at topological distance 4
6) NssssC: Number of atoms of type ssssC
7) nCb-: Number of substituted benzene C(sp2)
8) C%: Percentage of C atoms
9) nCp: Number of terminal primary C(sp3)
10) nO: Number of oxygen atoms
11) F03[C-N]: Frequency of C-N at topological distance 3
12) SdssC: Sum of dssC E-states
13) HyWi_B(m): Hyper-Wiener-like index (log function) from Burden matrix weighted by mass
14) LOC: Lopping centric index
15) SM6_L: Spectral moment of order 6 from Laplace matrix
16) F03[C-O]: Frequency of C - O at topological distance 3
17) Me: Mean atomic Sanderson electronegativity (scaled on Carbon atom)
18) Mi: Mean first ionization potential (scaled on Carbon atom)
19) nN-N: Number of N hydrazines
20) nArNO2: Number of nitro groups (aromatic)
21) nCRX3: Number of CRX3
22) SpPosA_B(p): Normalized spectral positive sum from Burden matrix weighted by polarizability
23) nCIR: Number of circuits
24) B01[C-Br]: Presence/absence of C - Br at topological distance 1
25) B03[C-Cl]: Presence/absence of C - Cl at topological distance 3
26) N-073: Ar2NH / Ar3N / Ar2N-Al / R..N..R
27) SpMax_A: Leading eigenvalue from adjacency matrix (Lovasz-Pelikan index)
28) Psi_i_1d: Intrinsic state pseudoconnectivity index - type 1d
29) B04[C-Br]: Presence/absence of C - Br at topological distance 4
30) SdO: Sum of dO E-states
31) TI2_L: Second Mohar index from Laplace matrix
32) nCrt: Number of ring tertiary C(sp3)
33) C-026: R--CX--R
34) F02[C-N]: Frequency of C - N at topological distance 2
35) nHDon: Number of donor atoms for H-bonds (N and O)
36) SpMax_B(m): Leading eigenvalue from Burden matrix weighted by mass
37) Psi_i_A: Intrinsic state pseudoconnectivity index - type S average
38) nN: Number of Nitrogen atoms
39) SM6_B(m): Spectral moment of order 6 from Burden matrix weighted by mass
40) nArCOOR: Number of esters (aromatic)
41) nX: Number of halogen atoms
42) experimental class: ready biodegradable (RB) and not ready biodegradable (NRB)


Relevant Papers:

Mansouri, K., Ringsted, T., Ballabio, D., Todeschini, R., Consonni, V. (2013). Quantitative Structure - Activity Relationship models for ready biodegradability of chemicals. Journal of Chemical Information and Modeling, 53, 867-878



Citation Request:

Please, cite the following paper if you publish results based on the QSAR biodegradation dataset: Mansouri, K., Ringsted, T., Ballabio, D., Todeschini, R., Consonni, V. (2013). Quantitative Structure - Activity Relationship models for ready biodegradability of chemicals. Journal of Chemical Information and Modeling, 53, 867-878


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